Crystallography Open Database

Information card for entry 4001279

Preview

Coordinates	4001279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H72 Cl2 N6 O2 S2
Calculated formula	C99 H72 Cl2 N6 O2 S2
SMILES	S1CSC=C1.O.O.c1ccc(cc1)c1c(c2ccccc2)c2[nH]c1C(=c1[nH+]c(C(c3ccccc3)=c3[nH]c(=C(c4[nH+]c(=C2c2ccccc2)c(c2ccccc2)c4c2ccccc2)c2ccccc2)c(c3c2ccccc2)c2ccccc2)c(c1c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N.[Cl-].[Cl-]
Title of publication	Photoconductivity of Porphyrin Nanochannels Composed of Diprotonated Porphyrin Dications with Saddle Distortion and Electron Donors
Authors of publication	Nakanishi, Tatsuaki; Kojima, Takahiko; Ohkubo, Kei; Hasobe, Taku; Nakayama, Ken-ichi; Fukuzumi, Shunichi
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	24
Pages of publication	7492
a	17.4113 ± 0.0014 Å
b	25.125 ± 0.0017 Å
c	19.4361 ± 0.0017 Å
α	90°
β	108.493 ± 0.004°
γ	90°
Cell volume	8063.4 ± 1.1 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.2218
Goodness-of-fit parameter for all reflections included in the refinement	1.29
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.	4001279.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001279.cif
41960	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001279 via cif-deposit CGI script.	4001279.cif