Crystallography Open Database

Information card for entry 1507656

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Structure parameters

Formula	C9 H11 N O Se
Calculated formula	C9 H11 N O Se
SMILES	[Se]=C(NCCO)c1ccccc1
Title of publication	Ferrocenylselenoamides: synthesis, characterization and cytotoxic properties.
Authors of publication	Gutiérrez-Hernández, Alejandro I; López-Cortés, José G; Ortega-Alfaro, M Carmen; Ramírez-Apan, M Teresa; Cázares-Marinero, José de Jesús; Toscano, Rubén A
Journal of publication	Journal of medicinal chemistry
Year of publication	2012
Journal volume	55
Journal issue	10
Pages of publication	4652 - 4663
a	9.598 ± 0.003 Å
b	8.166 ± 0.002 Å
c	12.75 ± 0.004 Å
α	90°
β	103.19 ± 0.004°
γ	90°
Cell volume	972.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507656.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.	1507656.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507656.cif
59759	2012-06-13	cif/ Adding structures of 1507656 via cif-deposit CGI script.	1507656.cif