Crystallography Open Database

Information card for entry 1559497

Preview

Coordinates	1559497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H44 B F2 N3
Calculated formula	C47 H44 B F2 N3
Title of publication	Excitation-Wavelength-Dependent Light-Induced Electron Transfer and Twisted Intramolecular Charge Transfer in <i>N</i>,<i>N</i>-Bis(4'-<i>tert</i>-butylbiphenyl-4-yl)aniline Functionalized Borondipyrromethenes.
Authors of publication	Gangada, Suneel; Ramnagar, Ramya Athira; Sangolkar, Akanksha Ashok; Pawar, Ravinder; Nanubolu, Jagadeesh Babu; Roy, Partha; Giribabu, Lingamallu; Chitta, Raghu
Journal of publication	The journal of physical chemistry. A
Year of publication	2020
Journal volume	124
Journal issue	47
Pages of publication	9738 - 9750
a	13.5433 ± 0.0006 Å
b	14.4891 ± 0.0007 Å
c	20.497 ± 0.0009 Å
α	90°
β	105.986 ± 0.002°
γ	90°
Cell volume	3866.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1014
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.196
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259529 (current)	2020-12-04	cif/ Updating files of 1559497 Original log message: Adding full bibliography for 1559497.cif.	1559497.cif
259102	2020-11-12	cif/ Adding structures of 1559497 via cif-deposit CGI script.	1559497.cif