Crystallography Open Database

Information card for entry 1570222

Preview

Coordinates	1570222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H96 Na2 O16
Calculated formula	C67 H96 Na2 O16
SMILES	[Na]12345([O]6CCCC6)([O]6CC[O]3CC[O]5CC[O]4CC[O]1CC[O]2CC6)[O]1CCCC1.[Na]12345([O]6CCCC6)([O]6CCCC6)[O]6CC[O]3CC[O]5CC[O]2CC[O]1CC[O]4CC6.c1cccc2c1c1c3c(c4c(c5c([cH-]4)cccc5)c1[cH-]2)c1ccccc1C3
Title of publication	Stepwise deprotonation of truxene: structures, metal complexation, and charge-dependent optical properties.
Authors of publication	Guo, Yumeng; Torchon, Herdya S.; Zhu, Yikun; Wei, Zheng; Zhang, Zhenyi; Han, Haixiang; Petrukhina, Marina A.; Zhou, Zheng
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	45
Pages of publication	13219 - 13227
a	13.6941 ± 0.0002 Å
b	21.0294 ± 0.0003 Å
c	22.7326 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	6546.5 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2595
Residual factor for significantly intense reflections	0.175
Weighted residual factors for significantly intense reflections	0.3973
Weighted residual factors for all reflections included in the refinement	0.4689
Goodness-of-fit parameter for all reflections included in the refinement	1.278
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
288771 (current)	2024-01-06	cif/ Updating files of 1570220, 1570221, 1570222, 1570223, 1570224, 1570225 Original log message: Adding full bibliography for 1570220--1570225.cif.	1570222.cif
287178	2023-11-01	cif/ Adding structures of 1570220, 1570221, 1570222, 1570223, 1570224, 1570225 via cif-deposit CGI script.	1570222.cif