Crystallography Open Database

Information card for entry 4028088

Preview

Coordinates	4028088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.5 H38.5 N4.5 O4
Calculated formula	C48.5 H38.5 N4.5 O4
SMILES	c12C(=C3N=C(C(=c4[nH]c(cc4)=C(C4=NC(=C(c(cc1)[nH]2)c1ccccc1)OC4=O)c1ccccc1)c1ccccc1)C(O3)(OC)C(C)C)c1ccccc1.n1ccccc1
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	23.6921 ± 0.0005 Å
b	13.748 ± 0.0003 Å
c	25.7494 ± 0.0008 Å
α	90°
β	117.234 ± 0.001°
γ	90°
Cell volume	7457.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271475 (current)	2021-12-16	cif/4: Fixing some Z values and formulae	4028088.cif
178459	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.	4028088.cif
94139	2014-01-21	cif/ Adding structures of 4028088 via cif-deposit CGI script.	4028088.cif