Crystallography Open Database

Information card for entry 4025788

Preview

Coordinates	4025788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 Cl4 N4 O8
Calculated formula	C44 H46 Cl4 N4 O8
SMILES	c1(cc(c(cc1Nc1ccc(cc1)Nc1c(cccc1)C(=O)OCC)C(=O)OCC)Nc1ccc(cc1)Nc1c(cccc1)C(=O)OCC)C(=O)OCC.ClCCl.C(Cl)Cl
Title of publication	Chirality Organization of Aniline Oligomers through Hydrogen Bonds of Amino Acid Moieties
Authors of publication	Satoshi D. Ohmura; Toshiyuki Moriuchi; Toshikazu Hirao
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7909 - 7912
a	10.03528 ± 0.00018 Å
b	10.64666 ± 0.00019 Å
c	10.7691 ± 0.00019 Å
α	101.516 ± 0.0007°
β	102.352 ± 0.0007°
γ	101.818 ± 0.0007°
Cell volume	1063.88 ± 0.03 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.2205
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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