Crystallography Open Database

Information card for entry 7224697

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Structure parameters

Common name	1a
Chemical name	1a
Formula	C29 H25 B F2 N2
Calculated formula	C29 H25 B F2 N2
SMILES	[B]1(F)(F)[n]2c(=C(c3c(C)cc(C)n13)c1ccccc1)c(c(c2C)c1cc2c(ccccc2)c1)C
Title of publication	Synthesis and properties of azulene-functionalized BODIPYs
Authors of publication	Gai, Lizhi; Chen, Jingzhi; Zhao, Yue; Mack, John; Lu, Hua; Shen, Zhen
Journal of publication	RSC Adv.
Year of publication	2016
a	16.204 ± 0.003 Å
b	19.565 ± 0.004 Å
c	7.4534 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2363 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224697.cif
179297	2016-03-23	cif/ Adding structures of 7224697 via cif-deposit CGI script.	7224697.cif