Crystallography Open Database

Information card for entry 1519300

1519299 << 1519300 >> 1519301

Preview

Coordinates	1519300.cif
External links	PubChem

Structure parameters

Formula	C34 H71 Cu N7 O10
Calculated formula	C34 H71 Cu N7 O10
SMILES	[Cu]123[N]4(CC[N]1(CC[N]2(CC[N]3(CC4)C[C@H](O)C(C)(C)C)C[C@H](O)C(C)(C)C)C[C@@H](O)C(C)(C)C)C[C@@H](O)C(C)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N#CC
Title of publication	C34H71CuN7O10
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	840
a	12.7896 ± 0.0002 Å
b	16.8418 ± 0.0003 Å
c	19.3694 ± 0.0003 Å
α	90°
β	91.553 ± 0.001°
γ	90°
Cell volume	4170.63 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0967
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1519300.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.	1519300.cif
135650	2015-05-06	cif/ Adding structures of 1519300 via cif-deposit CGI script.	1519300.cif