Crystallography Open Database

Information card for entry 1519318

1519317 << 1519318 >> 1519319

Preview

Coordinates	1519318.cif
External links	PubChem

Structure parameters

Formula	C32 H32 N8 O8
Calculated formula	C32 H32 N8 O8
SMILES	O=N(=O)c1c(N2CCN(CCN(CCN(CC2)c2c(N(=O)=O)cccc2)c2c(N(=O)=O)cccc2)c2c(N(=O)=O)cccc2)cccc1
Title of publication	C32H32N8O8
Authors of publication	Fallis, Ian A.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	833
a	7.9266 ± 0.0004 Å
b	9.6531 ± 0.0005 Å
c	10.3243 ± 0.0006 Å
α	79.14 ± 0.02°
β	79.79 ± 0.02°
γ	80.26 ± 0.04°
Cell volume	755.97 ± 0.12 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	0.0772
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519318.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519318.cif
135669	2015-05-07	cif/ Adding structures of 1519318 via cif-deposit CGI script.	1519318.cif