Crystallography Open Database

Information card for entry 4033226

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Structure parameters

Formula	C31 H27 B N2
Calculated formula	C31 H27 B N2
SMILES	[B]12([n]3c(cc(c3=C(c3n1c(cc3C)C)c1ccccc1)C)C)c1ccccc1c1ccccc21
Title of publication	Spiro-BODIPYs with a Diaryl Chelate: Impact on Aggregation and Luminescence.
Authors of publication	Yuan, Kang; Wang, Xiang; Mellerup, Soren K.; Kozin, Igor; Wang, Suning
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13481 - 13487
a	10.4394 ± 0.0005 Å
b	11.3922 ± 0.0005 Å
c	19.9876 ± 0.001 Å
α	90°
β	96.249 ± 0.001°
γ	90°
Cell volume	2362.96 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0569
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033226.cif
204809	2018-01-06	cif/ Updating files of 4033222, 4033223, 4033224, 4033225, 4033226 Original log message: Adding full bibliography for 4033222--4033226.cif.	4033226.cif
203739	2017-11-29	cif/ Adding structures of 4033222, 4033223, 4033224, 4033225, 4033226 via cif-deposit CGI script.	4033226.cif