Crystallography Open Database

Information card for entry 7112595

Preview

Coordinates	7112595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 B Br F2 N2
Calculated formula	C22 H24 B Br F2 N2
SMILES	Brc1c(c2n([B]([n]3c(c(c(c3=C2c2ccccc2C)C)CC)C)(F)F)c1C)C
Title of publication	Axially chiral BODIPYs
Authors of publication	Reinner I. Lerrick; Thomas P. L. Winstanley; Karen Haggerty; Corinne Wills; William Clegg; Ross W. Harrington; Patrick Bultinck; Wouter Herrebout; Andrew C. Benniston; Michael J. Hall
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4714
a	11.2831 ± 0.0003 Å
b	11.2485 ± 0.0002 Å
c	15.7815 ± 0.0004 Å
α	90°
β	92.037 ± 0.002°
γ	90°
Cell volume	2001.69 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7112283
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112595.cif
124580	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs -i sh -c ' ID1=$(echo {} \| awk "{print \$1}"); \ ID2=$(echo {} \| awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)'	7112595.cif
111333	2014-04-21	cif/ Adding structures of 7112595, 7112596 via cif-deposit CGI script.	7112595.cif