Crystallography Open Database

Information card for entry 4131962

4131961 << 4131962 >> 4131963

Preview

Coordinates	4131962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 N4 O11 S2
Calculated formula	C27 H30 N4 O11 S2
SMILES	c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(ccc(cc1)S(=O)(=O)[O-])N(=O)=O.c1(ccc(cc1C)c1ccc(c(C)c1)[NH3+])[NH3+].CO
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	10.817 ± 0.005 Å
b	11.154 ± 0.005 Å
c	13.163 ± 0.005 Å
α	92.607 ± 0.005°
β	112.415 ± 0.005°
γ	92.17 ± 0.005°
Cell volume	1464 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.09
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.2141
Weighted residual factors for all reflections included in the refinement	0.2226
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
242031 (current)	2019-11-25	cif/ Adding structures of 4131961, 4131962, 4131963, 4131964, 4131965, 4131966 via cif-deposit CGI script.	4131962.cif