Crystallography Open Database

Information card for entry 7001380

Preview

Coordinates	7001380.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	manuscript number B901192G
Chemical name	manuscript number B901192G
Formula	C22 H41 N Ni O P2 S
Calculated formula	C22 H41 N Ni O P2 S
SMILES	[Ni]1(Sc2c(NC(=O)C(C)(C)C)cccc2)([P](CC[P]1(CC)CC)(CC)CC)C
Title of publication	Synthetic analogs for evaluating the influence of N‒H⋯S hydrogen bonds on the formation of thioester in acetyl coenzyme a synthase
Authors of publication	Ariyananda, Piyal W. G.; Kieber-Emmons, Matthew T.; Yap, Glenn P. A.; Riordan, Charles G.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	22
Pages of publication	4359 - 4369
a	17.408 ± 0.003 Å
b	17.549 ± 0.003 Å
c	17.68 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5401.1 ± 1.6 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.23
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.2257
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
179710 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/13.	7001380.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001380.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001380.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7001380.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001380.cif