Crystallography Open Database

Information card for entry 7053239

Preview

Coordinates	7053239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.07 H42.07 Cl0.22 N4
Calculated formula	C39.0731 H42.0731 Cl0.2193 N4
Title of publication	Serendipitous synthetic entrée to tetradehydro analogues of cobalamins
Authors of publication	Deans, Richard M.; Mass, Olga; Diers, James R.; Bocian, David F.; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	12
Pages of publication	3964
a	30.805 ± 0.007 Å
b	30.805 ± 0.007 Å
c	14.937 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	14174 ± 5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0963
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1543
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7053239.html