Crystallography Open Database

Information card for entry 1516364

Preview

Coordinates	1516364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H91 Co N13 O28.25 P
Calculated formula	C63 H90.6 Co N13 O27.7 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-])O[C@H]3[C@H]([C@H](O[C@@H]3CO)n3c[n]4c4cc(c(cc34)C)C)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.O.O.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	17.3 ± 0.005 Å
b	17.69 ± 0.005 Å
c	32.23 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	9864 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0837
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2433
Weighted residual factors for all reflections included in the refinement	0.2457
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	0.56 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516364.cif
114811	2014-05-29	cif/ Adding structures of 1516364 via cif-deposit CGI script.	1516364.cif