Crystallography Open Database

Information card for entry 7116232

Preview

Coordinates	7116232.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N1,N2-bis(diphenylboranyl)-3,6-di(1H-pyrazol-1-yl)1,2-diaminobenzen
Formula	C39 H36 B2 N6 O
Calculated formula	C39 H36 B2 N6 O
SMILES	N1[B]([n]2n(ccc2)c2ccc3n4[n]([B](Nc3c12)(c1ccccc1)c1ccccc1)ccc4)(c1ccccc1)c1ccccc1.O=C(C)C
Title of publication	A dual-boron-cored luminogen capable of sensing and imaging.
Authors of publication	Fu, Yubin; Qiu, Feng; Zhang, Fan; Mai, Yiyong; Wang, Yingchao; Fu, Shibo; Tang, Ruizhi; Zhuang, Xiaodong; Feng, Xinliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	25
Pages of publication	5298 - 5301
a	10.9203 ± 0.0009 Å
b	12.3994 ± 0.001 Å
c	13.6076 ± 0.0012 Å
α	94.079 ± 0.003°
β	99.826 ± 0.003°
γ	110.183 ± 0.003°
Cell volume	1687.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1243
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7116232.cif
134889	2015-04-05	cif/ Updating files of 7116232 Original log message: Adding full bibliography for 7116232.cif.	7116232.cif
129312	2015-01-03	cif/ Adding structures of 7116232 via cif-deposit CGI script.	7116232.cif