Crystallography Open Database

Information card for entry 4349343

Preview

Coordinates	4349343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Cl N4 O3 Re S
Calculated formula	C14 H8 Cl N4 O3 Re S
SMILES	c1(c2ccccc2c2[n]1[Re](C#[O])(C#[O])(C#[O])(Cl)[n]1c(N=2)scc1)N
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	13.6015 ± 0.0008 Å
b	7.9204 ± 0.0005 Å
c	22.5448 ± 0.0013 Å
α	90°
β	103.904 ± 0.002°
γ	90°
Cell volume	2357.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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.	4349343.cif