Crystallography Open Database

Information card for entry 7242029

7242028 << 7242029 >> 7242030

Preview

Coordinates	7242029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H40 N10 O21 S2
Calculated formula	C52 H40 N10 O21 S2
Title of publication	Functionalized naphthalenediimide based supramolecular charge-transfer complexes via self-assembly and their photophysical properties
Authors of publication	Rani, Pooja; Husain, Ahmad; Shukla, Ananya; Singla, Neha; Srivastava, Ankit Kumar; Kumar, Gulshan; Bhasin, K. K.; Kumar, Girijesh
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	8
Pages of publication	1859 - 1869
a	16.6037 ± 0.0003 Å
b	10.0174 ± 0.0002 Å
c	32.0776 ± 0.0005 Å
α	90°
β	100.676 ± 0.002°
γ	90°
Cell volume	5242.98 ± 0.17 Å³
Cell temperature	138 K
Ambient diffraction temperature	138 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262556 (current)	2021-03-05	cif/ Updating files of 7242027, 7242028, 7242029 Original log message: Adding full bibliography for 7242027--7242029.cif.	7242029.cif
260853	2021-01-08	cif/ Adding structures of 7242027, 7242028, 7242029 via cif-deposit CGI script.	7242029.cif