Crystallography Open Database

Information card for entry 4514582

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Coordinates	4514582.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N1,N4-(diterephthalic acid)terephthalamide
Formula	C36 H44 N6 O14
Calculated formula	C36 H44 N6 O14
Title of publication	Metal-Organic Gels Based on a Bisamide Tetracarboxyl Ligand for Carbon Dioxide, Sulfur Dioxide, and Selective Dye Uptake.
Authors of publication	Dietrich, Dennis; Licht, Christopher; Nuhnen, Alexander; Höfert, Simon-Patrick; De Laporte, Laura; Janiak, Christoph
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	21
Pages of publication	19654 - 19667
a	6.3468 ± 0.0004 Å
b	12.4679 ± 0.0008 Å
c	13.0046 ± 0.0009 Å
α	70.524 ± 0.003°
β	85.858 ± 0.003°
γ	82.85 ± 0.003°
Cell volume	962.12 ± 0.11 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219766 (current)	2019-10-28	cif/ Adding structures of 4514582 via cif-deposit CGI script.	4514582.cif