Crystallography Open Database

Information card for entry 7112602

Preview

Coordinates	7112602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H50 Br0.5 Cl N0.5 O5
Calculated formula	C35.5 H50 Br0.5 Cl N0.5 O5
Title of publication	Novel binding regioselectivity in the interpenetration of a non-symmetric axle into a non-symmetric pillar[5]arene wheel
Authors of publication	Xiaoyan Shu; Wei Chen; Dabin Hou; Qingbin Meng; Renlin Zheng; Chunju Li
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4820
a	11.901 ± 0.003 Å
b	15.078 ± 0.003 Å
c	20.832 ± 0.005 Å
α	85.587 ± 0.004°
β	87.401 ± 0.004°
γ	70.094 ± 0.004°
Cell volume	3503.7 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1408
Residual factor for significantly intense reflections	0.104
Weighted residual factors for significantly intense reflections	0.2949
Weighted residual factors for all reflections included in the refinement	0.3348
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7112285
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112602.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)'	7112602.cif
111338	2014-04-21	cif/ Adding structures of 7112602 via cif-deposit CGI script.	7112602.cif