Crystallography Open Database

Information card for entry 1518622

Preview

Coordinates	1518622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 B F2 N3 S
Calculated formula	C15 H10 B F2 N3 S
SMILES	[B]1(F)(F)N2C(=CSC2=Nc2[n]1c1cccc3cccc2c13)C
Title of publication	Diversity-Oriented Facile Access to Highly Fluorescent Membrane-Permeable Benz[c,d]indole N-Heteroarene BF2 Dyes.
Authors of publication	Cheng, Chi; Gao, Naixun; Yu, Changjiang; Wang, Zhaoyun; Wang, Jun; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Tian, Yanli; Ran, Chongzhao; Jiao, Lijuan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	278 - 281
a	7.9215 ± 0.0009 Å
b	14.0077 ± 0.0015 Å
c	25.071 ± 0.003 Å
α	90°
β	102.609 ± 0.003°
γ	90°
Cell volume	2714.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0845
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1497
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	1518622.cif
130405	2015-02-04	cif/ Adding structures of 1518620, 1518621, 1518622, 1518623, 1518624, 1518625, 1518626 via cif-deposit CGI script.	1518622.cif