Crystallography Open Database

Information card for entry 7062989

Preview

Coordinates	7062989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 N5 O2
Calculated formula	C25 H17 N5 O2
SMILES	O=C(Nc1c2ncccc2ccc1)c1nc(C(=O)Nc2c3ncccc3ccc2)ccc1
Title of publication	Synthesis and characterization of C2-symmetric bis(carboxamide) pincer ligands
Authors of publication	Razuwika, Rufaro; Munro, Orde Q.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	10
Pages of publication	4229 - 4244
a	4.4778 ± 0.0002 Å
b	16.942 ± 0.0007 Å
c	25.8329 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1959.76 ± 0.14 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0278
Weighted residual factors for all reflections included in the refinement	0.0292
Goodness-of-fit parameter for all reflections included in the refinement	1.1112
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
291010 (current)	2024-04-05	cif/ Updating files of 7062987, 7062988, 7062989, 7062990, 7062991 Original log message: Adding full bibliography for 7062987--7062991.cif.	7062989.cif
289226	2024-01-31	cif/ Adding structures of 7062987, 7062988, 7062989, 7062990, 7062991 via cif-deposit CGI script.	7062989.cif