Crystallography Open Database

Information card for entry 1573619

Preview

Coordinates	1573619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H38 Cl3 N8 O6 Zn
Calculated formula	C61 H38 Cl3 N8 O6 Zn
Title of publication	<i>Meso</i>-β, β-β' trifused porphyrins: synthesis, spectral, electrochemical and DFT studies and their femtosecond third-order nonlinear optical properties.
Authors of publication	Bulbul, Amir Sohel; Mogilipuri, Jhansi; Soma, Venugopal Rao; Sankar, Muniappan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	9
Pages of publication	3679 - 3694
a	9.431 ± 0.003 Å
b	16.704 ± 0.006 Å
c	19.162 ± 0.007 Å
α	64.511 ± 0.015°
β	81.957 ± 0.016°
γ	85.757 ± 0.016°
Cell volume	2697.8 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
298926 (current)	2025-04-05	cif/ Updating files of 1573619 Original log message: Adding full bibliography for 1573619.cif.	1573619.cif
297236	2025-01-09	cif/ Adding structures of 1573619 via cif-deposit CGI script.	1573619.cif