Crystallography Open Database

Information card for entry 4028087

Preview

Coordinates	4028087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 N4 O3
Calculated formula	C48 H40 N4 O3
SMILES	c12ccc(C(=C3C(=O)OC(=N3)C(c3ccccc3)=c3ccc(=C(c4ccccc4)C4=NC(=C1c1ccccc1)C(C(C)C)(C(C)C)O4)[nH]3)c1ccccc1)[nH]2
Title of publication	Oxazolochlorins. 9.meso-Tetraphenyl-2-oxabacteriochlorins and meso-Tetraphenyl-2,12/13-dioxabacteriochlorins(1)
Authors of publication	Junichi Ogikubo; Eileen Meehan; James T. Engle; Christopher J. Ziegler; Christian Brückner
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2840 - 2852
a	11.441 ± 0.0005 Å
b	21.855 ± 0.001 Å
c	18.5306 ± 0.0008 Å
α	90°
β	126.626 ± 0.003°
γ	90°
Cell volume	3718.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0987
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2245
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028087.cif
94138	2014-01-21	cif/ Adding structures of 4028087 via cif-deposit CGI script.	4028087.cif