Crystallography Open Database

Information card for entry 4116554

Preview

Coordinates	4116554.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Se2N4 Rubyrin
Formula	C136 H99 N13 O11 Se4
Calculated formula	C136 H99 N13 O11 Se4
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	16.8453 ± 0.0003 Å
b	17.1105 ± 0.0002 Å
c	21.2573 ± 0.0003 Å
α	91.248 ± 0.001°
β	112.815 ± 0.001°
γ	90.368 ± 0.001°
Cell volume	5645.58 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2041
Weighted residual factors for all reflections included in the refinement	0.2207
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	4116554.cif
72679	2013-01-25	cif/ Adding structures of 4116554 via cif-deposit CGI script.	4116554.cif