Crystallography Open Database

Information card for entry 4131963

4131962 << 4131963 >> 4131964

Preview

Coordinates	4131963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N5 O5 S
Calculated formula	C16 H15 N5 O5 S
SMILES	c1(ccc(cc1)N(=O)=O)S(=O)(=O)[O-].c1c(ccc(c2ccc(c[nH+]2)N)n1)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	7.0021 ± 0.0003 Å
b	9.7512 ± 0.0005 Å
c	13.0986 ± 0.0008 Å
α	70.369 ± 0.005°
β	88.781 ± 0.004°
γ	82.494 ± 0.004°
Cell volume	834.91 ± 0.08 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	0.0539
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	4131963.cif