Crystallography Open Database

Information card for entry 1556406

Preview

Coordinates	1556406.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CT-1?DMF
Chemical name	(HHTP)(HAT-CN)(6DMF)
Formula	C54 H54 N18 O12
Calculated formula	C54 H54 N18 O12
SMILES	c1c2c(c3c(c4c2cc(O)c(O)c4)cc(O)c(O)c3)cc(O)c1O.c12nc(c(nc2c2nc(c(nc2c2nc(c(nc12)C#N)C#N)C#N)C#N)C#N)C#N.O=CN(C)C.O=CN(C)C.O=CN(C)C.N(C=O)(C)C.N(C=O)(C)C.O=CN(C)C
Title of publication	A new design strategy for redox-active molecular assemblies with crystalline porous structures for lithium-ion batteries.
Authors of publication	Nakashima, Kensuke; Shimizu, Takeshi; Kamakura, Yoshinobu; Hinokimoto, Akira; Kitagawa, Yasutaka; Yoshikawa, Hirofumi; Tanaka, Daisuke
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	1
Pages of publication	37 - 43
a	16.615 ± 0.004 Å
b	27.205 ± 0.005 Å
c	13.426 ± 0.003 Å
α	90°
β	112.678 ± 0.004°
γ	90°
Cell volume	5600 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.101
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
250218 (current)	2020-04-05	cif/ Updating files of 1556406 Original log message: Adding full bibliography for 1556406.cif.	1556406.cif
247632	2020-02-04	cif/ Updating files of 1556406 Original log message: Adding full bibliography for 1556406.cif.	1556406.cif
244819	2019-11-30	cif/ Adding structures of 1556406 via cif-deposit CGI script.	1556406.cif