Crystallography Open Database

Information card for entry 1550299

Preview

Coordinates	1550299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H37 B N2
Calculated formula	C43 H37 B N2
SMILES	[n]12[B](c3ccccc3c3c(c1cccc2)c1n2c3c3ccccc3c2ccc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	9.296 ± 0.006 Å
b	18.788 ± 0.01 Å
c	19.886 ± 0.011 Å
α	111.16 ± 0.02°
β	90.63 ± 0.02°
γ	97.62 ± 0.02°
Cell volume	3204 ± 3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1357
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1550299.html