Crystallography Open Database

Information card for entry 4131964

4131963 << 4131964 >> 4131965

Preview

Coordinates	4131964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O5 S
Calculated formula	C12 H13 N3 O5 S
SMILES	c1(ccccc1)S(=O)(=O)[O-].c1(c(cc(cc1)[NH3+])N(=O)=O)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	7.3537 ± 0.0003 Å
b	14.8454 ± 0.0011 Å
c	12.3215 ± 0.0005 Å
α	90°
β	94.038 ± 0.004°
γ	90°
Cell volume	1341.78 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	4131964.cif