Crystallography Open Database

Information card for entry 4324116

Preview

Coordinates	4324116.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	hydrogenocyanocobalamin tetrafluoroacetate tetradecahydrate
Formula	C65 H117 Co F3 N14 O30 P
Calculated formula	C65 H117 Co F3 N14 O30 P
SMILES	[Co]1234([N]5[C@@]6([C@@]([C@@H](C=5C(=C5N1C([C@H]([C@]5(C)CC(=O)N)CCC(=O)N)=CC1=[N]2C([C@H](C1(C)C)CCC(=O)N)=C(C1=[N]3[C@@H]6[C@@H]([C@@]1(C)CCC(=O)NC[C@@H](C)OP(=O)(O[C@H]1[C@H]([C@@H](n2c[n]4c3cc(c(cc23)C)C)O[C@@H]1CO)O)O)CC(=O)N)C)C)CCC(=O)N)(C)CC(=O)N)C)C#N.C(=O)(C(F)(F)F)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Trifluoracetic Acid-Assisted Crystallization of Vitamin B12 Results in Protonation of the Phosphate Group of the Nucleotide Loop: Insight into the Influence of Crystal Packing Forces on Vitamin B12 Structures
Authors of publication	Nadia Marino; Amy E. Rabideau; Robert P. Doyle
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	220 - 230
a	16.0692 ± 0.0015 Å
b	20.818 ± 0.002 Å
c	24.081 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8055.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0444
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
179344 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/41.	4324116.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324116.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324116.cif
24407	2011-08-23	../uploads/cif-deposit/cod/cif Adding structures of 4324116 via cif-deposit CGI script.	4324116.cif