Crystallography Open Database

Information card for entry 7241895

Preview

Coordinates	7241895.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,5-diaminopentane-Isophthalate
Chemical name	1,5-pentanediamine-Isophthalate
Formula	C13 H20 N2 O4
Calculated formula	C13 H20 N2 O4
SMILES	[NH3+]CCCCC[NH3+].[O-]C(=O)c1cc(C(=O)[O-])ccc1
Title of publication	Monohydrate and anhydrate of nylon 5I monomer 1,5-pentanediamine‒isophthalate
Authors of publication	Li, Zihan; Xu, Mengjie; Liu, Haodong; Wen, Qingshi; Fu, Jinqiu; Zhuang, Wei; Yang, Pengpeng; Wu, Jinglan; Ying, Hanjie
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	73
Pages of publication	44774 - 44784
a	13.4758 ± 0.0012 Å
b	11.6629 ± 0.0011 Å
c	18.8817 ± 0.0016 Å
α	90°
β	103.974 ± 0.004°
γ	90°
Cell volume	2879.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.1237
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1324
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260012 (current)	2020-12-19	cif/ Adding structures of 7241894, 7241895 via cif-deposit CGI script.	7241895.cif