Crystallography Open Database

Information card for entry 7708779

Preview

Coordinates	7708779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N4 O4 Zn
Calculated formula	C25 H22 N4 O4 Zn
SMILES	[Zn]1(OC(=O)C)(OC(=O)C)[n]2cc3n(cccc3)c2C(c2ccccc2)c2n3c(c[n]12)cccc3
Title of publication	Redox induced oxidative C-C coupling of non-innocent bis(heterocyclo)methanides
Authors of publication	Lahiri, Goutam Kumar; Panda, Sanjib; Baliyan, Rupal; Dhara, Suman; Huang, Kuo-Wei
Journal of publication	Dalton Transactions
Year of publication	2021
a	10.2232 ± 0.0004 Å
b	15.4947 ± 0.0008 Å
c	17.325 ± 0.0009 Å
α	107.498 ± 0.005°
β	91.042 ± 0.004°
γ	102.343 ± 0.004°
Cell volume	2546.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1468
Residual factor for significantly intense reflections	0.1004
Weighted residual factors for significantly intense reflections	0.2536
Weighted residual factors for all reflections included in the refinement	0.3025
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
270588 (current)	2021-11-11	cif/ Adding structures of 7708774, 7708775, 7708776, 7708777, 7708778, 7708779 via cif-deposit CGI script.	7708779.cif