Crystallography Open Database

Information card for entry 7110006

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Coordinates	7110006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H72 B3 F12 N6
Calculated formula	C53 H72 B3 F12 N6
Title of publication	A C3v-symmetrical tribenzotriquinacene-based threefold N-heterocyclic carbene. Coordination to rhodium(I) and stereoelectronic properties
Authors of publication	Candela Segarra; Jens Linke; Elena Mas-Marza; Dietmar Kuck; Eduardo Peris
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	10572
a	15.7431 ± 0.0005 Å
b	15.7431 ± 0.0005 Å
c	12.5624 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2696.4 ± 0.16 Å³
Cell temperature	200 ± 0.14 K
Ambient diffraction temperature	200 ± 0.14 K
Number of distinct elements	5
Space group number	185
Hermann-Mauguin space group symbol	P 63 c m
Hall space group symbol	P 6c -2
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1947
Weighted residual factors for all reflections included in the refinement	0.2093
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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