Crystallography Open Database

Information card for entry 7110250

Preview

Structure parameters

Formula	C34 H38 B N O
Calculated formula	C34 H38 B N O
SMILES	OB(c1c2n(c3c(c2ccc1c1ccccc1)cccc3)C)c1c(C(C)C)cc(cc1C(C)C)C(C)C
Title of publication	Synthesis and properties of B,N-bridged p-terphenyls
Authors of publication	Dong-Mei Chen; Qian Qin; Zuo-Bang Sun; Qian Peng; Cui-Hua Zhao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	782
a	9.963 ± 0.003 Å
b	11.105 ± 0.003 Å
c	13.816 ± 0.004 Å
α	87.975 ± 0.006°
β	76.8 ± 0.005°
γ	73.219 ± 0.005°
Cell volume	1424.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1298
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	7110250.cif
180216	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 7/11/02.	7110250.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110250.cif
93832	2014-01-15	cif/ Adding structures of 7110250 via cif-deposit CGI script.	7110250.cif