Crystallography Open Database

Information card for entry 2243714

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Structure parameters

Chemical name	2,2'-{[(2-Nitrobenzyl)azanediyl}bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]
Formula	C29 H26 N4 O6
Calculated formula	C29 H26 N4 O6
SMILES	C1(=O)c2ccccc2C(=O)N1CCCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1N(=O)=O
Title of publication	Crystal structure of 2,2'-{[(2-nitrobenzyl)azanediyl]bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]
Authors of publication	Holmberg, Ryne; Franz, Vanessa; Moser, Kristen M.; Solano, Ricardo; Moore, Curtis; Rheingold, Arnold L.; Smith, Gary L. N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	2
Pages of publication	83 - 85
a	7.8576 ± 0.001 Å
b	12.3468 ± 0.0015 Å
c	14.1147 ± 0.0017 Å
α	94.295 ± 0.001°
β	104.603 ± 0.001°
γ	101.042 ± 0.001°
Cell volume	1289.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0843
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2243714.cif
260882	2021-01-09	cif/ Adding structures of 2243714 via cif-deposit CGI script.	2243714.cif