Crystallography Open Database

Information card for entry 7216614

Preview

Coordinates	7216614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N3 O S4
Calculated formula	C19 H17 N3 O S4
SMILES	s1sssc2[nH]c3ccccc3c2c2c1[nH]c1ccccc21.O=CN(C)C
Title of publication	Thionation of bisindole derivatives with P4S10 or elemental sulfur
Authors of publication	Janosik, Tomasz; Bergman, Jan; Stensland, Birgitta; Stålhandske, Claes
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2002
Journal issue	3
Pages of publication	330
a	8.597 ± 0.001 Å
b	10.12 ± 0.001 Å
c	13.311 ± 0.001 Å
α	92.15 ± 0.01°
β	101.98 ± 0.01°
γ	114.11 ± 0.01°
Cell volume	1024.3 ± 0.2 Å³
Cell temperature	295 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.055
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections	0.999
Goodness-of-fit parameter for significantly intense reflections	1.015
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216614.cif
116883	2014-06-14	cif/ Adding structures of 7216614, 7216615 via cif-deposit CGI script.	7216614.cif