Crystallography Open Database

Information card for entry 4027329

Preview

Coordinates	4027329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H40 N4 O3
Calculated formula	C47 H40 N4 O3
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	9.2644 ± 0.0017 Å
b	9.7808 ± 0.0018 Å
c	20.85 ± 0.004 Å
α	88.078 ± 0.002°
β	86.288 ± 0.002°
γ	88.819 ± 0.002°
Cell volume	1883.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1201
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1939
Weighted residual factors for all reflections included in the refinement	0.2545
Goodness-of-fit parameter for all reflections included in the refinement	0.822
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4027329.cif
81407	2013-04-15	cif/ Adding structures of 4027329 via cif-deposit CGI script.	4027329.cif