Crystallography Open Database

Information card for entry 4116138

Preview

Structure parameters

Formula	C30 H48 B Mo N6 O3 P
Calculated formula	C30 H48 B Mo N6 O3 P
SMILES	[Mo]12(=O)(Oc3ccccc3)([O]=P(CC)(CC)CC)[n]3n(ccc3C(C)C)[BH](n3[n]1c(cc3)C(C)C)n1[n]2c(cc1)C(C)C
Title of publication	Detection, Isolation, and Characterization of Intermediates in Oxygen Atom Transfer Reactions in Molybdoenzyme Model Systems
Authors of publication	Paul D. Smith; Andrew J. Millar; Charles G. Young; Amit Ghosh; Partha Basu
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	9298 - 9299
a	14.91 ± 0.003 Å
b	24.128 ± 0.002 Å
c	10.014 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3602.5 ± 1.1 Å³
Cell temperature	294.2 K
Ambient diffraction temperature	294.2 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 significantly intense reflections	0.0388
Weighted residual factors for all reflections included in the refinement	0.0469
Goodness-of-fit parameter for all reflections included in the refinement	1.657
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116138.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4116138.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116138.cif
70717	2013-01-04	cif/ Adding structures of 4116138 via cif-deposit CGI script.	4116138.cif