Crystallography Open Database

Information card for entry 4081398

Preview

Coordinates	4081398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H104 Ca2 N6
Calculated formula	C74 H104 Ca2 N6
SMILES	[Ca]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#CCN(C)C)[Ca]1([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C]2#CCN(C)C.c1ccccc1
Title of publication	Catalytic and Stoichiometric Cumulene Formation within Dimeric Group 2 Acetylides
Authors of publication	Arrowsmith, Merle; Crimmin, Mark R.; Hill, Michael S.; Lomas, Sarah L.; MacDougall, Dugald J.; Mahon, Mary F.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	17
Pages of publication	4961
a	11.8484 ± 0.0004 Å
b	13.0646 ± 0.0005 Å
c	13.4038 ± 0.0006 Å
α	98.268 ± 0.001°
β	109.38 ± 0.002°
γ	110.718 ± 0.002°
Cell volume	1748.65 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.2079
Weighted residual factors for all reflections included in the refinement	0.247
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178702 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/13.	4081398.cif
89220	2013-10-09	cif/ Adding structures of 4081391, 4081392, 4081393, 4081394, 4081395, 4081396, 4081397, 4081398, 4081399 via cif-deposit CGI script.	4081398.cif