Crystallography Open Database

Information card for entry 4070776

Preview

Coordinates	4070776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.25 H39 Cl Ir N2
Calculated formula	C30.25 H39 Cl Ir N2
Title of publication	Determination of N-Heterocyclic Carbene (NHC) Steric and Electronic Parameters using the [(NHC)Ir(CO)2Cl] System
Authors of publication	Kelly III, Roy A.; Clavier, Hervé; Giudice, Simona; Scott, Natalie M.; Stevens, Edwin D.; Bordner, Jon; Samardjiev, Ivan; Hoff, Carl D.; Cavallo, Luigi; Nolan, Steven P.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	2
Pages of publication	202
a	17.7478 ± 0.0008 Å
b	24.1169 ± 0.0011 Å
c	12.8696 ± 0.0006 Å
α	90°
β	92.217 ± 0.001°
γ	90°
Cell volume	5504.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0256
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0532
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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
178596 (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 4/07/07.	4070776.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070776.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070776.cif
42691	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070776 via cif-deposit CGI script.	4070776.cif