Crystallography Open Database

Information card for entry 4088260

Preview

Coordinates	4088260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 B N4
Calculated formula	C20 H19 B N4
SMILES	[N]1(=NC(=NN(c2ccccc2)[BH2]1)c1ccc(cc1)C)c1ccccc1
Title of publication	Intramolecular Hydride Transfer Reactions in (Formazanate)Boron Dihydride Complexes
Authors of publication	Chang, Mu-Chieh; Otten, Edwin
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	4
Pages of publication	534
a	4.1473 ± 0.0001 Å
b	20.9249 ± 0.0007 Å
c	19.065 ± 0.0006 Å
α	90°
β	94.7599 ± 0.0012°
γ	90°
Cell volume	1648.79 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0846
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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