Crystallography Open Database

Information card for entry 1513382

Preview

Coordinates	1513382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 B N2
Calculated formula	C29 H31 B N2
SMILES	[B]1([n]2c(c3ncccc3C1)cccc2)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Chelation-assisted photoelimination of b,n-heterocycles.
Authors of publication	Ko, Soo-Byung; Lu, Jia-Sheng; Wang, Suning
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	616 - 619
a	10.065 ± 0.002 Å
b	15.889 ± 0.003 Å
c	15.467 ± 0.003 Å
α	90°
β	106.885 ± 0.003°
γ	90°
Cell volume	2366.9 ± 0.8 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1293
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513382.cif
104471	2014-03-11	cif/ Adding structures of 1513382, 1513383 via cif-deposit CGI script.	1513382.cif