Crystallography Open Database

Information card for entry 4131625

Preview

Coordinates	4131625.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6P-1
Formula	C228 H216 N32
Calculated formula	C228 H216 N32
SMILES	N1=Cc2ccc(C3=C(c4ccc(cc4)C=NCCN(C4)C5)c6ccc(cc6)C=NCCN6CCN=Cc7ccc(cc7)C7=C(c8ccc(cc8)C=NC4)c4ccc(cc4)C=NCCN4CCN=Cc8ccc(cc8)C8=C(c9ccc(cc9)C=NC5)c5ccc(cc5)C=NCCN(CCN=Cc5ccc3cc5)CCN=Cc3ccc(cc3)C3=C5c9ccc(cc9)C=NCCN9CCN=Cc%10ccc(cc%10)C(=C(c%10ccc(cc%10)C=NCC4)c4ccc(cc4)C=NCCN(CCN=Cc4ccc7cc4)CCN=Cc4ccc(cc4)C(=C(c4ccc(cc4)C=NCC6)c4ccc(cc4)C=NCCN(CC1)CCN=Cc1ccc5cc1)c1ccc(cc1)C=NCC9)c1ccc(cc1)C=NCCN(CCN=Cc1ccc8cc1)CCN=Cc1ccc3cc1)cc2
Title of publication	Molecular Face-Rotating Cube with Emergent Chiral and Fluorescence Properties.
Authors of publication	Qu, Hang; Wang, Yu; Li, Zhihao; Wang, Xinchang; Fang, Hongxun; Tian, Zhongqun; Cao, Xiaoyu
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	50
Pages of publication	18142 - 18145
a	29.0242 ± 0.0009 Å
b	29.0242 ± 0.0009 Å
c	30.6505 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	22360.9 ± 1.3 Å³
Cell temperature	223 ± 0.1 K
Ambient diffraction temperature	223 ± 0.1 K
Number of distinct elements	3
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0577
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241801 (current)	2019-11-25	cif/ Adding structures of 4131625 via cif-deposit CGI script.	4131625.cif