Crystallography Open Database

Information card for entry 4514079

Preview

Coordinates	4514079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N7 O6
Calculated formula	C20 H25 N7 O6
SMILES	c12ccccc1c1ccccc1C2COC(=O)NCC(=O)O.c1(nc(nc(n1)N)N)N.O.O
Title of publication	Understanding Pathway Complexity of Organic Micro/Nanofiber Growth in Hydrogen-Bonded Coassembly of Aromatic Amino Acids.
Authors of publication	Xing, Pengyao; Li, Peizhou; Chen, Hongzhong; Hao, Aiyou; Zhao, Yanli
Journal of publication	ACS nano
Year of publication	2017
Journal volume	11
Journal issue	4
Pages of publication	4206 - 4216
a	16.3481 ± 0.0011 Å
b	27.8153 ± 0.0019 Å
c	4.8516 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2206.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 1 a
Hall space group symbol	P -2a
Residual factor for all reflections	0.2163
Residual factor for significantly intense reflections	0.1658
Weighted residual factors for significantly intense reflections	0.4319
Weighted residual factors for all reflections included in the refinement	0.4784
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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