Crystallography Open Database

Information card for entry 1508348

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Structure parameters

Chemical name	1,4-bis((triisopropylsilyl)ethynyl)-6,13-dihydro-5,6,7,12,13,14-hexaazapentacene
Formula	C38 H50 N6 Si2
Calculated formula	C38 H50 N6 Si2
SMILES	[Si](C#Cc1c2nc3Nc4nc5ccccc5nc4Nc3nc2c(cc1)C#C[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)(C(C)C)C(C)C
Title of publication	Highly electron-deficient hexaazapentacenes and their dihydro precursors.
Authors of publication	He, Zikai; Mao, Renxin; Liu, Danqing; Miao, Qian
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	4190 - 4193
a	9.048 ± 0.014 Å
b	12.658 ± 0.018 Å
c	17.48 ± 0.03 Å
α	92.57 ± 0.03°
β	94.61 ± 0.03°
γ	101.66 ± 0.03°
Cell volume	1950 ± 5 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	0.1284
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2336
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	1508348.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.	1508348.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508348.cif
66329	2012-09-09	cif/ Adding structures of 1508348 via cif-deposit CGI script.	1508348.cif