Crystallography Open Database

Information card for entry 4516286

Preview

Coordinates	4516286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H42 N24 O Zn
Calculated formula	C56 H42 N24 O Zn
SMILES	c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Zn](n34)(n78)([n]56)[OH2])c1ccc(cc1)c1nc(N)nc(N)n1)c1ccc(cc1)c1nc(N)nc(N)n1)c1ccc(cc1)c1nc(N)nc(N)n1)c1ccc(cc1)c1nc(N)nc(N)n1
Title of publication	A Microporous Porphyrin-Based Hydrogen-Bonded Organic Framework for Gas Separation
Authors of publication	Yang, Wei; Li, Bin; Wang, Hailong; Alduhaish, Osamah; Alfooty, Khalid; Zayed, Mohie Aldin; Li, Peng; Arman, Hadi D.; Chen, Banglin
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	4
Pages of publication	2000
a	13.557 ± 0.001 Å
b	17.2802 ± 0.0015 Å
c	19.7405 ± 0.0016 Å
α	89.109 ± 0.006°
β	83.989 ± 0.006°
γ	73.423 ± 0.005°
Cell volume	4407.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1418
Residual factor for significantly intense reflections	0.1056
Weighted residual factors for significantly intense reflections	0.2471
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231223 (current)	2019-11-22	cif/ Adding structures of 4516286 via cif-deposit CGI script.	4516286.cif