Crystallography Open Database

Information card for entry 4131977

4131976 << 4131977 >> 4131978

Preview

Coordinates	4131977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N2 O8 S2
Calculated formula	C28 H32 N2 O8 S2
SMILES	Cc1ccc(S(=O)(=O)[O-])cc1.c1([NH3+])ccc(cc1OC)c1ccc([NH3+])c(OC)c1.Cc1ccc(cc1)S(=O)(=O)[O-]
Title of publication	Porosity Prediction through Hydrogen Bonding in Covalent Organic Frameworks.
Authors of publication	Karak, Suvendu; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	15
Pages of publication	5138 - 5145
a	21.8681 ± 0.0014 Å
b	5.6881 ± 0.0003 Å
c	23.3203 ± 0.0015 Å
α	90°
β	101.161 ± 0.006°
γ	90°
Cell volume	2845.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0942
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
242032 (current)	2019-11-25	cif/ Adding structures of 4131967, 4131968, 4131969, 4131970, 4131971, 4131972, 4131973, 4131974, 4131975, 4131976, 4131977 via cif-deposit CGI script.	4131977.cif