Crystallography Open Database

Information card for entry 1555214

Preview

Coordinates	1555214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H71 N4 O5 Zn
Calculated formula	C67 H72 N4 O5 Zn
SMILES	c12ccc3=C4c5ccc6n5[Zn]5([n]13)([OH]C)n1c(=C2c2c(OCCCOc3ccc(cc43)C(C)(C)C)ccc(C(C)(C)C)c2)ccc1=C1c2cc(C(C)(C)C)ccc2OCCCOc2ccc(C(C)(C)C)cc2C6=c2ccc1[n]52
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	16.9996 ± 0.0005 Å
b	24.3355 ± 0.0006 Å
c	32.7331 ± 0.0008 Å
α	89.3681 ± 0.0019°
β	83.194 ± 0.002°
γ	89.522 ± 0.002°
Cell volume	13444.9 ± 0.6 Å³
Cell temperature	115 ± 4 K
Ambient diffraction temperature	115 ± 4 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	0.1144
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2249
Weighted residual factors for all reflections included in the refinement	0.2456
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1555214.cif
238394	2019-11-24	cif/ Adding structures of 1555214 via cif-deposit CGI script.	1555214.cif