Crystallography Open Database

Information card for entry 4113655

Preview

Coordinates	4113655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H124 Cl Co N13 O31 P
Calculated formula	C64 H90 Cl Co N13 O31 P
Title of publication	Characterization of Chlorovinylcobalamin, A Putative Intermediate in Reductive Degradation of Chlorinated Ethylenes
Authors of publication	Kevin M. McCauley; Scott R. Wilson; Wilfred A. van der Donk
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	4410 - 4411
a	29.486 ± 0.004 Å
b	29.833 ± 0.004 Å
c	37.579 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	33057 ± 8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.122
Residual factor for significantly intense reflections	0.1012
Weighted residual factors for significantly intense reflections	0.2744
Weighted residual factors for all reflections included in the refinement	0.2901
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4113655.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113655.cif
66921	2012-09-17	cif/ Adding structures of 4113655 via cif-deposit CGI script.	4113655.cif