Crystallography Open Database

Information card for entry 4123786

Preview

Coordinates	4123786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C397 H585 Cl12 N51 O87
Calculated formula	C397 H561 Cl11.94 N51 O87
Title of publication	Discrete stacking of aromatic oligoamide macrocycles.
Authors of publication	Wu, Xiangxiang; Liu, Rui; Sathyamoorthy, Bharathwaj; Yamato, Kazuhiro; Liang, Guoxing; Shen, Lin; Ma, Sufang; Sukumaran, Dinesh K.; Szyperski, Thomas; Fang, Weihai; He, Lan; Chen, Xuebo; Gong, Bing
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	18
Pages of publication	5879 - 5882
a	26.577 ± 0.002 Å
b	26.577 ± 0.002 Å
c	59.934 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	36662 ± 5 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.2234
Residual factor for significantly intense reflections	0.1138
Weighted residual factors for significantly intense reflections	0.2938
Weighted residual factors for all reflections included in the refinement	0.3461
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4123786.cif
137986	2015-06-04	cif/ Adding structures of 4123786 via cif-deposit CGI script.	4123786.cif