Crystallography Open Database

Information card for entry 4131968

4131967 << 4131968 >> 4131969

Preview

Coordinates	4131968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 N5 O8 S2
Calculated formula	C16 H26 N5 O8 S2
SMILES	c1(ccccc1)S(=O)(=O)[O-].c1(ccccc1)S(=O)(=O)[O-].c1(cc([NH3+])[nH+]c([NH3+])[nH+]1)[NH3+].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	9.9888 ± 0.0015 Å
b	10.2796 ± 0.0012 Å
c	12.3288 ± 0.0019 Å
α	68.939 ± 0.013°
β	79.698 ± 0.013°
γ	69.115 ± 0.012°
Cell volume	1101.9 ± 0.3 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	0.0891
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.216
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4131968.cif