Crystallography Open Database

Information card for entry 4116215

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Coordinates	4116215.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3a*1.5THF
Formula	C76 H76 N4 O5.5
Calculated formula	C72.5 H64 N4 O4
Title of publication	Porphodimethene-Porphyrin Interconversion: A Tetrapyrrolic Redox-Switchable Macrocycle
Authors of publication	Michael Harmjanz; Hubert S. Gill; Michael J. Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10476 - 10477
a	15.2507 ± 0.0007 Å
b	16.5894 ± 0.0008 Å
c	25.8511 ± 0.0012 Å
α	90°
β	102.923 ± 0.001°
γ	90°
Cell volume	6374.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1044
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.2182
Weighted residual factors for all reflections included in the refinement	0.2349
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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