Crystallography Open Database

Information card for entry 1514827

Preview

Coordinates	1514827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H72 N14 O15
Calculated formula	C57 H72 N14 O15
Title of publication	Chloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureas
Authors of publication	Moore, Stephen J.; Haynes, Cally J. E.; González, Jorge; Sutton, Jennifer L.; Brooks, Simon J.; Light, Mark E.; Herniman, Julie; Langley, G. John; Soto-Cerrato, Vanessa; Pérez-Tomás, Ricardo; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Gale, Philip A.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	103
a	14.1445 ± 0.0018 Å
b	14.338 ± 0.002 Å
c	16.719 ± 0.003 Å
α	86.271 ± 0.008°
β	81.687 ± 0.008°
γ	61.358 ± 0.005°
Cell volume	2944.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.078
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514827.cif
110275	2014-04-18	cif/ Adding structures of 1514827 via cif-deposit CGI script.	1514827.cif