Crystallography Open Database

Information card for entry 1516223

Preview

Coordinates	1516223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 B0.5 N0.5
Calculated formula	C21 H21 B0.5 N0.5
SMILES	B(c1ccc(c2cccc3cccc(c23)c2ccc(N(C)C)cc2)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Switchable Three-State Fluorescence of a Nonconjugated Donor‒Acceptor Triarylborane
Authors of publication	Hudson, Zachary M.; Liu, Xiang-Yang; Wang, Suning
Journal of publication	Organic Letters
Year of publication	2011
Journal volume	13
Journal issue	2
Pages of publication	300 - 303
a	23.245 ± 0.005 Å
b	11.539 ± 0.003 Å
c	12.288 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3295.9 ± 1.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.263
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.0858
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	0.703
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1501901
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210333 (current)	2018-09-02	cif/1/ Updating bibliography in entries 1501901, 1516223. Marking entry 1516223 as a duplicate of entry 1501901.	1516223.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516223.cif
114298	2014-05-23	cif/ Adding structures of 1516223 via cif-deposit CGI script.	1516223.cif