Crystallography Open Database

Information card for entry 1570872

Preview

Coordinates	1570872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 O
Calculated formula	C33 H36 O
Title of publication	Controllable π-π coupling of intramolecular dimer models in aggregated states.
Authors of publication	Liao, Qiuyan; Li, Aisen; Huang, Arui; Wang, Jiaqiang; Chang, Kai; Li, Hehua; Yao, Pengfei; Zhong, Cheng; Xie, Peidong; Wang, Jinfeng; Li, Zhen; Li, Qianqian
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	12
Pages of publication	4364 - 4373
a	7.2553 ± 0.0015 Å
b	20.45 ± 0.004 Å
c	18.243 ± 0.004 Å
α	90°
β	100.989 ± 0.004°
γ	90°
Cell volume	2657.1 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1499
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2446
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290864 (current)	2024-04-05	cif/ Updating files of 1570870, 1570871, 1570872, 1570873, 1570874, 1570875, 1570876, 1570877, 1570878, 1570879, 1570880, 1570881, 1570882, 1570883, 1570884, 1570885, 1570886, 1570887, 1570888, 1570889, 1570890, 1570891 Original log message: Adding full bibliography for 1570870--1570891.cif.	1570872.cif
289291	2024-02-03	cif/ Adding structures of 1570870, 1570871, 1570872, 1570873, 1570874, 1570875, 1570876, 1570877, 1570878, 1570879, 1570880, 1570881, 1570882, 1570883, 1570884, 1570885, 1570886, 1570887, 1570888, 1570889, 1570890, 1570891 via cif-deposit CGI script.	1570872.cif