Crystallography Open Database

Information card for entry 4116552

Preview

Coordinates	4116552.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S2N3-TFA
Formula	C58 H36 F15 N3 O10 S2
Calculated formula	C58 H36 F15 N3 O10 S2
Title of publication	Novel Core-Modified Expanded Porphyrins with meso-Aryl Substituents: Synthesis, Spectral and Structural Characterization
Authors of publication	Seenichamy Jeyaprakash Narayanan; Bashyam Sridevi; Tavarekere K. Chandrashekar; Ashwani Vij; Raja Roy
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	9053 - 9068
a	13.7165 ± 0.0003 Å
b	14.8857 ± 0.0002 Å
c	16.5289 ± 0.0004 Å
α	104.403 ± 0.001°
β	109.278 ± 0.001°
γ	107.093 ± 0.001°
Cell volume	2812.42 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0931
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1784
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
178936 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/65.	4116552.cif
72677	2013-01-25	cif/ Adding structures of 4116552 via cif-deposit CGI script.	4116552.cif