Crystallography Open Database

Information card for entry 4302045

4302044 << 4302045 >> 4302046

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Coordinates	4302045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C155 H128 Br8 N8 O7
Calculated formula	C155 H84 Br8 N8 O7
Title of publication	Influence of Mixed Substituents on the Macrocyclic Ring Distortions of Free Base Porphyrins and Their Metal Complexes
Authors of publication	P. Bhyrappa; C. Arunkumar; B. Varghese
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	3954 - 3965
a	13.1059 ± 0.0003 Å
b	16.1824 ± 0.0003 Å
c	17.7714 ± 0.0004 Å
α	113.331 ± 0.001°
β	94.868 ± 0.001°
γ	107.252 ± 0.001°
Cell volume	3215.99 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1776
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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