Crystallography Open Database

Information card for entry 1550298

Preview

Coordinates	1550298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47.5 H40.5 B Cl N2
Calculated formula	C47.5 H40.5 B Cl N2
SMILES	B1([n]2c(c3c(c4c1cccc4)c1n4c(c5c1cccc5)cccc34)c1c(cc2)cccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
Title of publication	The Opposite and Amplifying Effect of B-N Coordination on Photophysical Properties of Regioisomers with an Unsymmetrical Backbone
Authors of publication	Zeng, Chao; Yuan, Kang; Wang, Nan; Peng, Tai; Wu, Gang; Wang, Suning
Journal of publication	Chemical Science
Year of publication	2019
a	22.13 ± 0.04 Å
b	17.76 ± 0.03 Å
c	19.24 ± 0.03 Å
α	90°
β	106.15 ± 0.06°
γ	90°
Cell volume	7263 ± 2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.2104
Residual factor for significantly intense reflections	0.1236
Weighted residual factors for significantly intense reflections	0.3025
Weighted residual factors for all reflections included in the refinement	0.3516
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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