Crystallography Open Database

Information card for entry 4116555

Preview

Coordinates	4116555.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SeTripyrrane
Formula	C26 H22 N2 Se
Calculated formula	C26 H22 N2 Se
SMILES	[se]1c(ccc1[C@@H](c1ccccc1)c1[nH]ccc1)[C@@H](c1ccccc1)c1[nH]ccc1.[se]1c(ccc1[C@H](c1ccccc1)c1[nH]ccc1)[C@H](c1ccccc1)c1[nH]ccc1
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	5.9753 ± 0.0001 Å
b	13.1916 ± 0.0002 Å
c	26.6852 ± 0.0006 Å
α	90°
β	94.272 ± 0.001°
γ	90°
Cell volume	2097.58 ± 0.07 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
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.	4116555.cif
72680	2013-01-25	cif/ Adding structures of 4116555 via cif-deposit CGI script.	4116555.cif