Crystallography Open Database

Information card for entry 1518108

Preview

Coordinates	1518108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H12 N6 S5
Calculated formula	C28 H12 N6 S5
SMILES	s1nc2c(c3C4c5c(C(c6c4cc4nsnc4c6)c3c(c2n1)c1sccc1)cc1nsnc1c5)c1sccc1
Title of publication	Selective Even-Numbered Bromination of Triptycene Tris(thiadiazoles).
Authors of publication	Kohl, Bernd; Over, Lena Charlotte; Lohr, Thorsten; Vasylyeva, Mariya; Rominger, Frank; Mastalerz, Michael
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5596 - 5599
a	17.2653 ± 0.0011 Å
b	9.9127 ± 0.0006 Å
c	13.9514 ± 0.001 Å
α	90°
β	97.8231 ± 0.0019°
γ	90°
Cell volume	2365.5 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1518108.cif
127253	2014-11-12	cif/ Updating files of 1518105, 1518106, 1518107, 1518108 Original log message: Adding full bibliography for 1518105--1518108.cif.	1518108.cif
125789	2014-10-23	cif/ Adding structures of 1518105, 1518106, 1518107, 1518108 via cif-deposit CGI script.	1518108.cif