Crystallography Open Database

Information card for entry 4131961

4131960 << 4131961 >> 4131962

Preview

Coordinates	4131961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O6 S
Calculated formula	C12 H13 N3 O6 S
SMILES	c1(ccc(cc1)O)S(=O)(=O)[O-].c1(ccc(cc1N(=O)=O)[NH3+])N
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	7.4332 ± 0.001 Å
b	8.2644 ± 0.0011 Å
c	22.734 ± 0.003 Å
α	90°
β	96.542 ± 0.015°
γ	90°
Cell volume	1387.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4131961.cif