Crystallography Open Database

Information card for entry 4105022

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Coordinates	4105022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H50 B F4 Ir N3 P
Calculated formula	C33 H50 B F4 Ir N3 P
Title of publication	Spontaneous Transfer of Parahydrogen Derived Spin Order to Pyridine at Low Magnetic Field
Authors of publication	Kevin D. Atkinson; Michael J. Cowley; Paul I. P. Elliott; Simon B. Duckett; Gary G. R. Green; Joaquín López-Serrano; Adrian C. Whitwood
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	13362 - 13368
a	9.9232 ± 0.0005 Å
b	10.3821 ± 0.0005 Å
c	18.0076 ± 0.0008 Å
α	95.565 ± 0.001°
β	96.44 ± 0.001°
γ	110.951 ± 0.001°
Cell volume	1702.73 ± 0.14 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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