Crystallography Open Database

Information card for entry 7241894

Preview

Coordinates	7241894.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5-pentanediamine-Isophthalate
Formula	C13 H22 N2 O5
Calculated formula	C13 H22 N2 O5
SMILES	[NH3+]CCCCC[NH3+].[O-]C(=O)c1cc(C(=O)[O-])ccc1.O
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	10.9462 ± 0.0009 Å
b	13.6297 ± 0.0011 Å
c	19.4386 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2900.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7241894.cif