Crystallography Open Database

Information card for entry 4071499

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Structure parameters

Formula	C39.5 H34 B F10 Ir N2
Calculated formula	C39.5 H34 B F10 Ir N2
Title of publication	Chemical Behavior of a Pair of (COD)CpRh and −Ir Complexes with Pendant Peripheral −B(C6F5)2Groups†
Authors of publication	Herrmann, Christoph; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	10
Pages of publication	2328
a	9.378 ± 0.001 Å
b	11.921 ± 0.001 Å
c	17.189 ± 0.001 Å
α	70.04 ± 0.01°
β	79.63 ± 0.01°
γ	79.52 ± 0.01°
Cell volume	1761.6 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0495
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4071499.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.	4071499.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071499.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071499.cif
43870	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071499 via cif-deposit CGI script.	4071499.cif