Crystallography Open Database

Information card for entry 7151777

Preview

Coordinates	7151777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H33 N5 O3
Calculated formula	C45 H33 N5 O3
SMILES	C1(=c2ccc(=C(c3nc(=C(c4ccc(C(=c5cc(c1n5)N(=O)=O)c1ccccc1)[nH]4)c1ccccc1)cc3)c1ccccc1)[nH]2)c1ccccc1.OC
Title of publication	Unexpected hydroxylamine-induced ring-closure reactions of meso-tetraphenylsecochlorin bisaldehyde.
Authors of publication	Akhigbe, Joshua; Peters, Gretchen; Zeller, Matthias; Brückner, Christian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	7
Pages of publication	2306 - 2313
a	38.963 ± 0.016 Å
b	9.07 ± 0.004 Å
c	25.863 ± 0.011 Å
α	90°
β	130.953 ± 0.005°
γ	90°
Cell volume	6903 ± 5 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	0.1951
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.2784
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
180303 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151777.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151777.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151777.cif
21262	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151777, 7151778 via cif-deposit CGI script.	7151777.cif