Crystallography Open Database

Information card for entry 1505962

Preview

Structure parameters

Formula	C46 H54 B2 N2
Calculated formula	C46 H54 B2 N2
SMILES	CCCCc1ccc2c(c1)B(c1c(N2C)cc2c(c1)N(C)c1c(B2c2c(C)cc(cc2C)C)cc(cc1)CCCC)c1c(C)cc(cc1C)C
Title of publication	Syntheses, structure, and optical properties of ladder-type fused azaborines.
Authors of publication	Agou, Tomohiro; Kobayashi, Junji; Kawashima, Takayuki
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2241 - 2244
a	11.654 ± 0.003 Å
b	10.754 ± 0.003 Å
c	15.597 ± 0.004 Å
α	90 ± 0.001°
β	107.367 ± 0.0011°
γ	90 ± 0.001°
Cell volume	1865.6 ± 0.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0393
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505962.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505962.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505962.cif
47886	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505962 via cif-deposit CGI script.	1505962.cif