Crystallography Open Database

Information card for entry 4349344

Preview

Coordinates	4349344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl N5 O4 Re
Calculated formula	C22 H19 Cl N5 O4 Re
SMILES	[Re]1(Cl)([n]2c(N=c3c4ccccc4c(N)[n]13)[nH]c1c2cccc1)(C#[O])(C#[O])C#[O].O1CCCC1
Title of publication	Re(CO)<sub>3</sub>-Templated Synthesis of Semihemiporphyrazines.
Authors of publication	Osinski, Allen J.; Blesener, Tanner; Hasheminasab, Abed; Holstrom, Cole; Nemykin, Victor N.; Herrick, Richard S.; Ziegler, Christopher J.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	24
Pages of publication	12527 - 12530
a	11.2046 ± 0.001 Å
b	14.4386 ± 0.0014 Å
c	14.7316 ± 0.0013 Å
α	68.906 ± 0.003°
β	79.798 ± 0.003°
γ	79.828 ± 0.004°
Cell volume	2171.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233879 (current)	2019-11-23	cif/ Adding structures of 4349343, 4349344, 4349345, 4349346, 4349347 via cif-deposit CGI script.	4349344.cif