Crystallography Open Database

Information card for entry 7052811

Preview

Coordinates	7052811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H49 Ir N2 O2 P2
Calculated formula	C33 H49 Ir N2 O2 P2
SMILES	C(C)(C)(C)[P]1(C(C)(C)C)Oc2c(c3ccccc3)nc(c3ccccc3)c3[n]2[Ir]1(C)[P](C(C)(C)C)(C(C)(C)C)O3
Title of publication	The quest for stable σ-methane complexes: computational and experimental studies
Authors of publication	Walter, Marc D.; White, Peter S.; Schauer, Cynthia K.; Brookhart, Maurice
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	12
Pages of publication	2884
a	11.1882 ± 0.0003 Å
b	12.8593 ± 0.0003 Å
c	23.246 ± 0.0006 Å
α	90°
β	94.891 ± 0.001°
γ	90°
Cell volume	3332.28 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0313
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180082 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28.	7052811.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052811.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052811.cif
31369	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7052811, 7052812, 7052813, 7052814, 7052815 via cif-deposit CGI script.	7052811.cif