Crystallography Open Database

Information card for entry 7119741

7119740 << 7119741 >> 7119742

Preview

Coordinates	7119741.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TpEDA
Formula	C32 H48 N6 O10 S4
Calculated formula	C32 H48 N6 O10 S4
SMILES	C1(=O)C2=CNCCNC=C3C(=O)C4=CNCCNC=C1C(=O)C(=CNCCNC=C(C3=O)C4=O)C2=O.S(C)(C)=O.S(C)(=O)C.S(C)(C)=O.S(C)(C)=O
Title of publication	Interplaying anions in a supramolecular metallohydrogel to form metal organic frameworks.
Authors of publication	Karak, Suvendu; Kumar, Sushil; Bera, Saibal; Díaz, David Díaz; Banerjee, Subhrashis; Vanka, Kumar; Banerjee, Rahul
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	26
Pages of publication	3705 - 3708
a	18.165 ± 0.003 Å
b	10.8543 ± 0.001 Å
c	20.384 ± 0.003 Å
α	90°
β	109.934 ± 0.017°
γ	90°
Cell volume	3778.3 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1434
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.2777
Weighted residual factors for all reflections included in the refinement	0.3271
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
194967 (current)	2017-04-05	cif/ Updating files of 7119741, 7119742, 7119743, 7119744 Original log message: Adding full bibliography for 7119741--7119744.cif.	7119741.cif
193016	2017-03-04	cif/ Adding structures of 7119741, 7119742, 7119743, 7119744 via cif-deposit CGI script.	7119741.cif