Crystallography Open Database

Information card for entry 4075655

Preview

Coordinates	4075655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H96 Ca2 N4
Calculated formula	C76 H96 Ca2 N4
SMILES	[Ca]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#Cc1ccc(cc1)C)[Ca]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[C]2#Cc1ccc(cc1)C
Title of publication	Dimerization of β-Diketiminato Calcium Complexes through Dihapto-Acetylide Ligation
Authors of publication	Avent, Anthony G.; Crimmin, Mark R.; Hill, Michael S.; Hitchcock, Peter B.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	6
Pages of publication	1184
a	14.9183 ± 0.0003 Å
b	13.1452 ± 0.0002 Å
c	18.3729 ± 0.0004 Å
α	90°
β	103.916 ± 0.001°
γ	90°
Cell volume	3497.25 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178645 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/56.	4075655.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075655.cif
50604	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075655 via cif-deposit CGI script.	4075655.cif