Crystallography Open Database

Information card for entry 4027330

Preview

Coordinates	4027330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H42 N4 O
Calculated formula	C49 H42 N4 O
SMILES	c1ccc(cc1)C1=c2ccc(C(c3ccccc3)=c3ccc(=C(C4C(C(C)C)(C(C)C)OC(N=4)=C(c4ccccc4)c4ccc1[nH]4)c1ccccc1)[nH]3)n2
Title of publication	meso-Aryl-3-alkyl-2-oxachlorins
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	2012
Journal volume	77
Pages of publication	6199 - 6207
a	10.6322 ± 0.0011 Å
b	12.8331 ± 0.0013 Å
c	26.909 ± 0.003 Å
α	90°
β	90.658 ± 0.005°
γ	90°
Cell volume	3671.3 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	0.823
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
178452 (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 4/02/73.	4027330.cif
81408	2013-04-15	cif/ Adding structures of 4027330 via cif-deposit CGI script.	4027330.cif