Crystallography Open Database

Information card for entry 7101993

7101992 << 7101993 >> 7101994

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Structure parameters

Formula	C62 H39 F15 N4 O3
Calculated formula	C62 H39 F15 N4 O3
SMILES	[nH]1c2C(=C3N=C(C(=c4[nH]c(=C(C5=NC(=C(c1cc2)c1c(c(c(c(c1F)F)F)F)F)C=C5)c1c(c(c(c(c1F)F)F)F)F)cc4)c1cc(cc2c1Oc1c(C2(C)C)cc(cc1C(=O)O)C(C)(C)C)C(C)(C)C)C=C3)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Stereochemical control of H2O2 dismutation by Hangman porphyrins.
Authors of publication	Rosenthal, Joel; Chng, Leng Leng; Fried, Stephen D; Nocera, Daniel G
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	25
Pages of publication	2642 - 2644
a	23.784 ± 0.003 Å
b	14.529 ± 0.0016 Å
c	16.258 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5618.1 ± 1.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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