Crystallography Open Database

Information card for entry 7116421

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Structure parameters

Formula	C25 H25 B N2
Calculated formula	C25 H25 B N2
SMILES	[CH]1([B]([CH]=1c1ccccc1)(=C1N(C=CN1C)C)c1ccccc1)c1ccccc1
Title of publication	A facile and selective route to remarkably inert monocyclic NHC-stabilized boriranes
Authors of publication	Holger Braunschweig; Christina Claes; Alexander Damme; Andrea Deissenberger; Rian D. Dewhurst; Christian Horl; Thomas Kramer
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	1627
a	10.68 ± 0.0012 Å
b	14.1175 ± 0.0015 Å
c	13.6179 ± 0.0015 Å
α	90°
β	93.975 ± 0.004°
γ	90°
Cell volume	2048.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1023
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116421.cif
180278	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/64.	7116421.cif
129698	2015-01-16	cif/ Adding structures of 7116419, 7116420, 7116421, 7116422, 7116423 via cif-deposit CGI script.	7116421.cif