Crystallography Open Database

Information card for entry 7153414

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Structure parameters

Formula	C36 H29 B Cl2 N2 O2
Calculated formula	C36 H29 B Cl2 N2 O2
Title of publication	Modification at a boron unit: tuning electronic and optical properties of pi-conjugated acyclic anion receptors.
Authors of publication	Maeda, Hiromitsu; Takayama, Mayumi; Kobayashi, Kazuki; Shinmori, Hideyuki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	19
Pages of publication	4308 - 4315
a	11.615 ± 0.004 Å
b	13.859 ± 0.005 Å
c	20.323 ± 0.007 Å
α	73.013 ± 0.014°
β	79.998 ± 0.012°
γ	79.432 ± 0.014°
Cell volume	3050.4 ± 1.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1296
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153414.cif
180320	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/34.	7153414.cif
93760	2014-01-13	cif/ Adding structures of 7153410, 7153411, 7153412, 7153413, 7153414, 7153415, 7153416, 7153417, 7153418, 7153419, 7153420 via cif-deposit CGI script.	7153414.cif