Crystallography Open Database

Information card for entry 4117260

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Coordinates	4117260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H64 N6 O13
Calculated formula	C62 H60 N6 O13
Title of publication	[18]/[20]π Hemiporphyrazine: A Redox-Switchable Near-Infrared Dye
Authors of publication	Atsuya Muranaka; Shino Ohira; Daisuke Hashizume; Hiroyuki Koshino; Fumiko Kyotani; Machiko Hirayama; Masanobu Uchiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	190 - 193
a	13.1573 ± 0.0004 Å
b	23.1632 ± 0.001 Å
c	23.1529 ± 0.0014 Å
α	90°
β	94.162 ± 0.0014°
γ	90°
Cell volume	7037.6 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.1907
Residual factor for significantly intense reflections	0.1045
Weighted residual factors for significantly intense reflections	0.2829
Weighted residual factors for all reflections included in the refinement	0.3192
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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