Crystallography Open Database

Information card for entry 1516363

Preview

Coordinates	1516363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H132 Co N18 O30 P
Calculated formula	C76 H132.4 Co N18 O29.747 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[C@@H]1[C@H]([C@H]([C@H](n2c3ncnc(c3nc2)N)O1)O)O.OCC.OCC.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	15.12 ± 0.003 Å
b	21.474 ± 0.004 Å
c	27.219 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8838 ± 3 Å³
Cell temperature	23 ± 2 K
Ambient diffraction temperature	23 ± 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	0.063
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.081
RFsqd	0.065
Goodness-of-fit parameter for all reflections included in the refinement	2.892
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
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.	1516363.cif
114810	2014-05-29	cif/ Adding structures of 1516363 via cif-deposit CGI script.	1516363.cif