Crystallography Open Database

Information card for entry 1549047

Preview

Coordinates	1549047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 Cl N5 O3
Calculated formula	C19 H24 Cl N5 O3
SMILES	Clc1cc(N2CCN(CCCn3nc4n(c3=O)cccc4)CC2)ccc1.O.O
Title of publication	A high throughput screening method for the nano-crystallization of salts of organic cations.
Authors of publication	Nievergelt, Philipp P.; Babor, Martin; Čejka, Jan; Spingler, Bernhard
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	15
Pages of publication	3716 - 3722
a	7.10113 ± 0.0001 Å
b	13.625 ± 0.0002 Å
c	20.6821 ± 0.0003 Å
α	90°
β	91.5054 ± 0.0012°
γ	90°
Cell volume	2000.36 ± 0.05 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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