Crystallography Open Database

Information card for entry 2022491

2022490 << 2022491 >> 2022492

Preview

Structure parameters

Chemical name	2,2''-({[(1<i>E</i>,1'<i>E</i>)-(Diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
Formula	C70 H70 N8 O4 Se2
Calculated formula	C70 H70 N8 O4 Se2
Title of publication	Crystal structure, Hirshfeld surface analysis and DFT study of 2,2''-({[(1<i>E</i>,1'<i>E</i>)-(diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]
Authors of publication	Malla, Manzoor Ahmad; Bansal, Ravi; Butcher, Ray J.; Gupta, Sushil K.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	1
Pages of publication	1 - 7
a	21.507 ± 0.004 Å
b	21.507 ± 0.004 Å
c	13.434 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6214 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	117
Hermann-Mauguin space group symbol	P -4 b 2
Hall space group symbol	P -4 -2ab
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
272813 (current)	2022-02-06	cif/ Updating files of 2022491 Original log message: Adding full bibliography for 2022491.cif.	2022491.cif 2022491.hkl
271577	2021-12-22	cif/ hkl/ Adding structures of 2022491 via cif-deposit CGI script.	2022491.cif 2022491.hkl