Crystallography Open Database

Information card for entry 7152947

Preview

Coordinates	7152947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N4 O4
Calculated formula	C26 H32 N4 O4
SMILES	[O-]C(=O)CCCCCCCCC(=O)[O-].NC(=[NH2+])c1cccc2cc3cccc(c3cc12)C(=[NH2+])N
Title of publication	Four-component assembly in the crystalline state driven by amidinium-carboxylate salt bridge formation from an aqueous solution.
Authors of publication	Kusukawa, Takahiro; Matsumoto, Kazuya; Nakamura, Hajime; Iizuka, Wataru; Toyama, Keisuke; Takeshita, Shota
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	22
Pages of publication	3692 - 3698
a	9.7411 ± 0.0015 Å
b	16.079 ± 0.003 Å
c	7.9526 ± 0.0019 Å
α	98.725 ± 0.016°
β	103.439 ± 0.015°
γ	79.976 ± 0.012°
Cell volume	1184.9 ± 0.4 Å³
Cell temperature	213.1 K
Ambient diffraction temperature	213 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7152947.cif
87002	2013-07-12	cif/ Adding structures of 7152937, 7152938, 7152939, 7152940, 7152941, 7152942, 7152943, 7152944, 7152945, 7152946, 7152947 via cif-deposit CGI script.	7152947.cif