Crystallography Open Database

Information card for entry 1507025

Preview

Coordinates	1507025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H27 F6 N3 P S3
Calculated formula	C42 H27 F6 N3 P S3
SMILES	S1c2cc(N3c4ccccc4Sc4ccccc34)ccc2N(c2ccc(N3c4ccccc4Sc4ccccc34)cc12)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Remarkable structure deformation in phenothiazine trimer radical cation.
Authors of publication	Okamoto, Toshihiro; Kuratsu, Masato; Kozaki, Masatoshi; Hirotsu, Ken; Ichimura, Akio; Matsushita, Toshio; Okada, Keiji
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	20
Pages of publication	3493 - 3496
a	27.6 ± 0.03 Å
b	9.129 ± 0.008 Å
c	15.39 ± 0.01 Å
α	90°
β	94.647 ± 0.013°
γ	90°
Cell volume	3865 ± 6 Å³
Cell temperature	113.1 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.234
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507025.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507025.cif
51619	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507025 via cif-deposit CGI script.	1507025.cif