Crystallography Open Database

Information card for entry 7058040

Preview

Coordinates	7058040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33 N4 O3 S3
Calculated formula	C41 H30 N4 O3 S3
Title of publication	Synthesis and electronic properties of A3B-thienyl porphyrins: experimental and computational investigations
Authors of publication	Kumar, Poomani Ram; Britto, Neethinathan Johnee; Kathiravan, Arunkumar; Neels, Antonia; Jaccob, Madhavan; Mothi, Ebrahim M.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	3
Pages of publication	1569
a	12.3276 ± 0.0011 Å
b	13.0193 ± 0.0007 Å
c	23.939 ± 0.002 Å
α	90°
β	93.247 ± 0.007°
γ	90°
Cell volume	3836 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0527
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
225007 (current)	2019-11-08	cif/ Updating files of 7058040, 7058041 Original log message: Adding full bibliography for 7058040--7058041.cif.	7058040.cif
212569	2018-12-13	cif/ Adding structures of 7058040, 7058041 via cif-deposit CGI script.	7058040.cif