Crystallography Open Database

Information card for entry 1503257

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Structure parameters

Formula	C26 H29 B
Calculated formula	C26 H29 B
SMILES	B(c1ccc(cc1)C=C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Switching high two-photon efficiency: from 3,8,13-substituted triindole derivatives to their 2,7,12-isomers.
Authors of publication	Ji, Lei; Fang, Qi; Yuan, Mao-Sen; Liu, Zhi-Qiang; Shen, Yu-Xiang; Chen, Hong-Feng
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	22
Pages of publication	5192 - 5195
a	11.5315 ± 0.0004 Å
b	8.2693 ± 0.0003 Å
c	22.9998 ± 0.0007 Å
α	90°
β	98.143 ± 0.002°
γ	90°
Cell volume	2171.09 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1263
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71069 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.	1503257.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503257.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503257.cif
37134	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503257 via cif-deposit CGI script.	1503257.cif