Crystallography Open Database

Information card for entry 7121820

Preview

Coordinates	7121820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H58 Br2 N4 O6
Calculated formula	C44 H58 Br2 N4 O6
Title of publication	Anion-π interactions of highly π-acidic dipyridinium-naphthalene diimide salts.
Authors of publication	Tam, Teck Lip Dexter; Ng, Chee Koon; Lu, Xuefeng; Lim, Zheng Long; Wu, Jishan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	53
Pages of publication	7374 - 7377
a	8.303 ± 0.001 Å
b	28.106 ± 0.004 Å
c	9.5912 ± 0.0012 Å
α	90°
β	104.697 ± 0.002°
γ	90°
Cell volume	2165 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0358
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
228088 (current)	2019-11-17	cif/ Updating files of 7121817, 7121818, 7121819, 7121820 Original log message: Adding full bibliography for 7121817--7121820.cif.	7121820.cif
208261	2018-06-11	cif/ Adding structures of 7121817, 7121818, 7121819, 7121820 via cif-deposit CGI script.	7121820.cif