Crystallography Open Database

Information card for entry 4107195

Preview

Coordinates	4107195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H55 Cl3 F3 N8 O2 P1.5 S8
Calculated formula	C83 H55 Cl3 F3 N8 O2 P1.5 S8
Title of publication	Rationally Designed Phthalocyanines Having Their Main Absorption Band beyond 1000 nm
Authors of publication	Nagao Kobayashi; Taniyuki Furuyama; Koh Satoh
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19642 - 19645
a	17.407 ± 0.004 Å
b	37.264 ± 0.008 Å
c	29.795 ± 0.006 Å
α	90°
β	101.927 ± 0.003°
γ	90°
Cell volume	18909 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.2032
Residual factor for significantly intense reflections	0.0879
Weighted residual factors for significantly intense reflections	0.2228
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	0.845
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107195.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107195.cif
54847	2012-04-30	cif/ Adding structures of 4107195 via cif-deposit CGI script.	4107195.cif