Crystallography Open Database

Information card for entry 7718780

Preview

Coordinates	7718780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H26 Cl3 Cu F6 N5 O2
Calculated formula	C47 H26 Cl3 Cu F6 N5 O2
Title of publication	Electron deficient <i>β</i>-trisubstituted porphyrins: synthesis, structural, spectral, and electrochemical studies and their intensity-dependent third-order nonlinear optical properties.
Authors of publication	Jangra, Reena; Nair, Amritha J.; Kuriakose, Albin; Acharyya, Jitendra Nath; Vijaya Prakash, G.; Sankar, Muniappan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	26
Pages of publication	10234 - 10245
a	12.226 ± 0.0003 Å
b	25.6553 ± 0.0005 Å
c	12.8763 ± 0.0003 Å
α	90°
β	103.539 ± 0.001°
γ	90°
Cell volume	3926.57 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0598
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300798 (current)	2025-07-06	cif/ Updating files of 7718778, 7718779, 7718780 Original log message: Adding full bibliography for 7718778--7718780.cif.	7718780.cif
299776	2025-05-22	cif/ Adding structures of 7718778, 7718779, 7718780 via cif-deposit CGI script.	7718780.cif