Crystallography Open Database

Information card for entry 1555213

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Coordinates	1555213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H77 Cl1.5 N4 O5 Zn
Calculated formula	C70 H77 Cl1.5 N4 O5 Zn
Title of publication	Fixation of Zinc(II) Ion to Dioxygen in a Highly Deformed Porphyrin: Implications for the Oxygen Carrier Mechanism of Distorted Heme.
Authors of publication	Zhou, Zaichun; Zhou, Xiaochun; Liu, Qiuhua; Zhang, Xi; Liu, Haomin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4078 - 4081
a	39.3331 ± 0.0014 Å
b	14.7758 ± 0.0005 Å
c	28.6914 ± 0.0009 Å
α	90°
β	131.696 ± 0.002°
γ	90°
Cell volume	12450.8 ± 0.8 Å³
Cell temperature	112.8 ± 0.3 K
Ambient diffraction temperature	112.8 ± 0.3 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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