Crystallography Open Database

Information card for entry 4063424

Preview

Coordinates	4063424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.34 H33.68 B Cl2.68 Ir N6 O P S3
Calculated formula	C32.337 H33.673 B Cl2.674 Ir N6 O P S3
Title of publication	Metallaboratranes: Bis- and Tris(methimazolyl)borane Complexes of Group 9 Metal Carbonyls and Thiocarbonyls
Authors of publication	Crossley, Ian R.; Hill, Anthony F.; Willis, Anthony C.
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	2
Pages of publication	326
a	39.7468 ± 0.0007 Å
b	9.6094 ± 0.0001 Å
c	20.3913 ± 0.0004 Å
α	90°
β	99.9747 ± 0.001°
γ	90°
Cell volume	7670.6 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	9
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for all reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0315
Weighted residual factors for all reflections included in the refinement	0.0315
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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