Crystallography Open Database

Information card for entry 8102410

Preview

Coordinates	8102410.cif
External links	ChemSpider

Structure parameters

Chemical name	2-((1H-benzo[d]imidazol-1-yl)methyl) isoindoline-1,3-dione
Formula	C16 H11 N3 O2
Calculated formula	C16 H11 N3 O2
SMILES	O=C1N(C(=O)c2c1cccc2)Cn1cnc2c1cccc2
Title of publication	Crystal structure of 2-((1H-benzo[d]imidazol-1-yl)methyl)isoindoline-1,3-dione, C16H11N3O2
Authors of publication	Su-Qing Wang; Fang-Fang Jian; Huan-Qiang Liu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	305
a	10.5682 ± 0.0011 Å
b	23.03 ± 0.002 Å
c	5.1985 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1265.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102410.cif
176728	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 8.	8102410.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102410.cif
13149	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102410 via cif-deposit CGI script.	8102410.cif