Crystallography Open Database

Information card for entry 1507117

Preview

Coordinates	1507117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47.5 H34 N4 O2
Calculated formula	C47.5 H34 N4 O2
SMILES	c1(O)c2ncc1=C(c1ccc(C(c3ccc(=C(c4nc(cc4)=C2c2ccccc2)c2ccccc2)n3)(c2ccccc2)O)[nH]1)c1ccccc1.c1ccccc1C
Title of publication	Demetalation of the regioselective oxygenation product of an N-confused porphyrin complex.
Authors of publication	Hung, Chen-Hsiung; Wang, Shan-Ling; Ko, Jia-Ling; Peng, Chih-Hsiung; Hu, Ching-Han; Lee, Ming-Tsung
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	9
Pages of publication	1393 - 1396
a	6.6176 ± 0.0017 Å
b	24.138 ± 0.006 Å
c	22.081 ± 0.006 Å
α	90°
β	97.14 ± 0.007°
γ	90°
Cell volume	3499.8 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.3068
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	0.517
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507117.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507117.cif
51688	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507116, 1507117 via cif-deposit CGI script.	1507117.cif