Crystallography Open Database

Information card for entry 4500250

Preview

Coordinates	4500250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H62 N8 O8
Calculated formula	C80 H62 N8 O8
SMILES	c12C(=O)N(C(=O)c1cc1c(C(=O)N(C1=O)CCc1cc(O)c(O)cc1)c2)CCc1cc(O)c(O)cc1.n1cccc2ccccc12.n1cccc2ccccc12.n1c2c(cccc2)ccc1.n1cccc2ccccc12.n1cccc2ccccc12.n1cccc2ccccc12
Title of publication	Structural Study on Solvates of Dopamine-Based Cyclic Imide Derivatives
Authors of publication	Singh, Devendra; Baruah, Jubaraj B.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	768
a	8.79 ± 0.003 Å
b	12.746 ± 0.004 Å
c	15.13 ± 0.005 Å
α	101.03 ± 0.013°
β	91.205 ± 0.014°
γ	99.449 ± 0.012°
Cell volume	1638.8 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1664
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179533 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/02.	4500250.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500250.cif
34419	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500250 via cif-deposit CGI script.	4500250.cif