Crystallography Open Database

Information card for entry 1516624

Preview

Coordinates	1516624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55.22 H54.8 Cl3.65 N12 O6.79
Calculated formula	C55.216 H53.216 Cl3.648 N12 O6.786
Title of publication	Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.
Authors of publication	Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	25
Pages of publication	4415 - 4424
a	12.0326 ± 0.0003 Å
b	13.7368 ± 0.0003 Å
c	18.1386 ± 0.0005 Å
α	90°
β	94.679 ± 0.001°
γ	90°
Cell volume	2988.13 ± 0.13 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2567
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1516624.cif
119219	2014-07-05	cif/ Updating files of 1516624, 1516625, 1516626 Original log message: Adding full bibliography for 1516624--1516626.cif.	1516624.cif
117169	2014-06-14	cif/ Adding structures of 1516624 via cif-deposit CGI script.	1516624.cif