Crystallography Open Database

Information card for entry 2105086

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Structure parameters

Common name	TDIC
Chemical name	toluene-2,4-diisocyanate
Formula	C18 H12 N4 O4
Calculated formula	C18 H12 N4 O4
SMILES	C1(N(c2ccc(c(c2)N=C=O)C)C(N1c1ccc(c(c1)N=C=O)C)=O)=O
Title of publication	Form, function and functionality of two dimeric toluene-2,4-diisocyanate polymorphs
Authors of publication	Vella-Zarb, Liana; Dinnebier, Robert E.
Journal of publication	Acta Crystallographica Section B
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	204 - 208
a	9.09477 ± 0.00008 Å
b	7.45366 ± 0.00005 Å
c	12.75989 ± 0.00016 Å
α	93.5753 ± 0.0008°
β	99.7115 ± 0.0006°
γ	114.005 ± 0.0006°
Cell volume	770.563 ± 0.014 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2105086.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2105086.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105086.cif
55567	2012-05-05	cif/ Adding structures of 2105085, 2105086 via cif-deposit CGI script.	2105086.cif