Crystallography Open Database

Information card for entry 4106210

Preview

Coordinates	4106210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 N4 O2
Calculated formula	C46 H36 N4 O2
SMILES	C12=C(c3ccc(C(=c4ccc(C(=c5ccc(=C(C(=N2)COC1OCC)c1ccccc1)[nH]5)c1ccccc1)n4)c1ccccc1)[nH]3)c1ccccc1
Title of publication	Helimeric Porphyrinoids: Stereostructure and Chiral Resolution of meso-Tetraarylmorpholinochlorins
Authors of publication	Christian Brückner; Daniel C. G. Götz; Simon P. Fox; Claudia Ryppa; Jason R. McCarthy; Torsten Bruhn; Joshua Akhigbe; Subhadeep Banerjee; Pedro Daddario; Heather W. Daniell; Matthias Zeller; Ross W. Boyle; Gerhard Bringmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8740 - 8752
a	13.721 ± 0.002 Å
b	20.203 ± 0.003 Å
c	25.633 ± 0.005 Å
α	90°
β	102.309 ± 0.002°
γ	90°
Cell volume	6942 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178808 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106210.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106210.cif
53008	2012-04-17	cif/ Adding structures of 4106210 via cif-deposit CGI script.	4106210.cif