Crystallography Open Database

Information card for entry 7121124

Preview

Coordinates	7121124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H44 Br2 P2 Pd
Calculated formula	C58 H44 Br2 P2 Pd
SMILES	[Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c2Cc3ccccc3Cc2c(Br)c2cc3ccccc3cc12
Title of publication	Lithiation of palladated dihydropentacene: a new route for the introduction of substituents from both of electrophiles and nucleophiles to pentacene.
Authors of publication	Wang, Yanqing; Nakajima, Kiyohiko; Song, Zhiyi; Takahashi, Tamotsu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	10
Pages of publication	1265 - 1268
a	11.581 ± 0.003 Å
b	18.509 ± 0.004 Å
c	22.7 ± 0.005 Å
α	90°
β	100.345 ± 0.011°
γ	90°
Cell volume	4786.7 ± 1.9 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228000 (current)	2019-11-17	cif/ Updating files of 7121124 Original log message: Adding full bibliography for 7121124.cif.	7121124.cif
205010	2018-01-10	cif/ Adding structures of 7121124 via cif-deposit CGI script.	7121124.cif