Crystallography Open Database

Information card for entry 4080662

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Structure parameters

Formula	C24 H28 B N
Calculated formula	C24 H28 B N
SMILES	B(c1ccc(N)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Revisiting Borylanilines: Unique Solid-State Structures and Insight into Photophysical Properties
Authors of publication	Sudhakar, Pagidi; Mukherjee, Sanjoy; Thilagar, Pakkirisamy
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	10
Pages of publication	3129
a	12.7564 ± 0.0013 Å
b	9.8867 ± 0.001 Å
c	16.1989 ± 0.0015 Å
α	90°
β	100.352 ± 0.004°
γ	90°
Cell volume	2009.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080662.cif
178695	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/06.	4080662.cif
87255	2013-07-14	cif/ Adding structures of 4080662 via cif-deposit CGI script.	4080662.cif