Crystallography Open Database

Information card for entry 4112772

Preview

Coordinates	4112772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.75 H34 B Cl Mo N6 O2 P
Calculated formula	C20.75 H34 B Cl Mo N6 O2 P
Title of publication	Isolation, Characterization of an Intermediate in an Oxygen Atom-Transfer Reaction, and the Determination of the Bond Dissociation Energy
Authors of publication	Victor N. Nemykin; Julia Laskin; Partha Basu
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8604 - 8605
a	12.944 ± 0.018 Å
b	27.2 ± 0.05 Å
c	8.28 ± 0.01 Å
α	90°
β	99.4 ± 0.1°
γ	90°
Cell volume	2876 ± 8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2289
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for all reflections	0.3542
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	0.9874
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112772.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112772.cif
65185	2012-09-05	cif/ Adding structures of 4112772 via cif-deposit CGI script.	4112772.cif