Crystallography Open Database

Information card for entry 7224507

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Structure parameters

Formula	C26 H19 B N2 O2
Calculated formula	C26 H19 B N2 O2
SMILES	c1(ccccc1)[B]1(c2ccccc2)[n]2c(c3ccccc3O1)oc(c1ccccc1)n2
Title of publication	Synthesis and optoelectronic properties of oxadiazole coordinated boron complexes
Authors of publication	Deng, Ruiping; Li, Leijiao; Song, Mingxing; Zhao, Shuna; Zhou, Liang; Yao, Shuang
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	4382
a	9.261 ± 0.003 Å
b	10.162 ± 0.003 Å
c	21.929 ± 0.007 Å
α	90°
β	95.901 ± 0.007°
γ	90°
Cell volume	2052.8 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.1326
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.2018
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224507.cif
185281	2016-08-07	cif/ Updating files of 7224507 Original log message: Adding full bibliography for 7224507.cif.	7224507.cif
177616	2016-03-05	cif/ Adding structures of 7224507 via cif-deposit CGI script.	7224507.cif