Crystallography Open Database

Information card for entry 4081899

4081898 << 4081899 >> 4081900

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Coordinates	4081899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 B N3
Calculated formula	C17 H20 B N3
SMILES	n1([C@H](c2ccccc2)C)c(c(c2ccccc2)[n+](n1)C)[BH3]
Title of publication	Mesoionic Carbene‒Boranes
Authors of publication	de Oliveira Freitas, Luiza Baptista; Eisenberger, Patrick; Crudden, Cathleen M.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6635
a	5.9771 ± 0.0006 Å
b	10.5284 ± 0.0011 Å
c	12.4192 ± 0.0013 Å
α	90°
β	94.351 ± 0.001°
γ	90°
Cell volume	779.28 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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