Crystallography Open Database

Information card for entry 1516362

Preview

Coordinates	1516362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H128.5 Co N14 O29 P
Calculated formula	C71.1 H126.3 Co N14 O28.8 P
SMILES	[Co]1234(N5[C@@]6([C@@]([C@@H](C5=C(C5[C@@]([C@@H](C(=CC7C([C@@H](C(=C(C8[C@]([C@H]([C@H]6[N]3=8)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@](=O)(O[C@H]3[C@H]([C@H](O[C@@H]3CO)n3c[n]4c4cc(c(cc34)C)C)O)[O-])C)[N]2=7)CCC(=O)N)(C)C)[N]1=5)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)C#N.OCCC.OCCC.OCCC.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Electron densities of three B12 vitamins.
Authors of publication	Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter
Journal of publication	The journal of physical chemistry. A
Year of publication	2009
Journal volume	113
Journal issue	29
Pages of publication	8366 - 8378
a	15.831 ± 0.003 Å
b	22.374 ± 0.004 Å
c	25.304 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8963 ± 3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.07
Residual factor for significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.066
RFsqd	0.055
Goodness-of-fit parameter for all reflections included in the refinement	2.618
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516362.cif
114809	2014-05-29	cif/ Adding structures of 1516362 via cif-deposit CGI script.	1516362.cif