Crystallography Open Database

Information card for entry 4346152

Preview

Coordinates	4346152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H49 Br2 N4 O0.5 Zn
Calculated formula	C29 H44 Br2 N4 Zn
SMILES	Br[Zn]12(Br)[N](=C(C)c3[n]1c(ccc3)C(=[N]2CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Probing the Protonation State and the Redox-Active Sites of Pendant Base Iron(II) and Zinc(II) Pyridinediimine Complexes.
Authors of publication	Delgado, Mayra; Sommer, Samantha K.; Swanson, Seth P.; Berger, Robert F.; Seda, Takele; Zakharov, Lev N.; Gilbertson, John D.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	15
Pages of publication	7239 - 7248
a	9.4818 ± 0.0004 Å
b	14.9847 ± 0.0005 Å
c	23.9343 ± 0.0009 Å
α	90°
β	94.324 ± 0.002°
γ	90°
Cell volume	3391 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.07
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
231633 (current)	2019-11-23	cif/ Adding structures of 4346152, 4346153, 4346154, 4346155, 4346156, 4346157, 4346158, 4346159 via cif-deposit CGI script.	4346152.cif