Crystallography Open Database

Information card for entry 4071674

Preview

Coordinates	4071674.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	MoC60Me5BrCO3
Formula	C82 H31 Br Mo O3
Calculated formula	C82 H31 Br Mo O3
Title of publication	Group 6 Metal Complexes of the η5-Pentamethyl[60]fullerene
Authors of publication	Matsuo, Yutaka; Iwashita, Akihiko; Nakamura, Eiichi
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	18
Pages of publication	4611
a	11.697 ± 0.0017 Å
b	19.067 ± 0.0015 Å
c	22.379 ± 0.003 Å
α	90°
β	96.709 ± 0.006°
γ	90°
Cell volume	4956.9 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1146
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178605 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/16.	4071674.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071674.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071674.cif
43972	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071674 via cif-deposit CGI script.	4071674.cif