Crystallography Open Database

Information card for entry 1518621

Preview

Coordinates	1518621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H9 B Cl F2 N3
Calculated formula	C16 H9 B Cl F2 N3
SMILES	[B]1(F)(F)N2C(c3cccc4cccc2c34)=Nc2cccc(Cl)[n]12
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	7.7337 ± 0.0007 Å
b	19.0699 ± 0.0017 Å
c	9.655 ± 0.0008 Å
α	90°
β	105.059 ± 0.001°
γ	90°
Cell volume	1375 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1518621.cif
130405	2015-02-04	cif/ Adding structures of 1518620, 1518621, 1518622, 1518623, 1518624, 1518625, 1518626 via cif-deposit CGI script.	1518621.cif