Crystallography Open Database

Information card for entry 4115744

Preview

Coordinates	4115744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82.51 H55.11 Cl1.68 N8
Calculated formula	C82.48 H55.11 Cl1.68 N8
Title of publication	Extremely Non-Planar Phthalocyanines with Saddle or Helical Conformation: Synthesis and Structural Characterizations
Authors of publication	Nagao Kobayashi; Takamitsu Fukuda; Keiji Ueno; Hiroshi Ogino
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	10740 - 10741
a	15.5258 ± 0.0005 Å
b	15.8918 ± 0.0007 Å
c	16.4589 ± 0.0002 Å
α	87.287 ± 0.002°
β	67.873 ± 0.002°
γ	61.084 ± 0.003°
Cell volume	3247.1 ± 0.2 Å³
Cell temperature	150.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	2.443
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
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.	4115744.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115744.cif
69468	2012-12-18	cif/ Adding structures of 4115744 via cif-deposit CGI script.	4115744.cif