Crystallography Open Database

Information card for entry 4349346

Preview

Coordinates	4349346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Br N4 O4 Re S
Calculated formula	C18 H16 Br N4 O4 Re S
SMILES	Br[Re]1(C#[O])(C#[O])(C#[O])[n]2c(c3ccccc3c2=Nc2[n]1ccs2)N.C1CCCO1
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	7.5308 ± 0.0005 Å
b	10.2739 ± 0.0007 Å
c	13.1559 ± 0.0009 Å
α	80.679 ± 0.003°
β	85.321 ± 0.004°
γ	89.679 ± 0.004°
Cell volume	1001.06 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4349346.cif