Crystallography Open Database

Information card for entry 4514047

Preview

Coordinates	4514047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H62 N4 Si2
Calculated formula	C58 H62 N4 Si2
SMILES	c12c(c3nc2=Cc2c4c(c([nH]2)C(=c2c5c(c(n2)C=c2c6c(c(=C3C#C[Si](C(C)C)(C(C)C)C(C)C)[nH]2)cccc6)cccc5)C#C[Si](C(C)C)(C(C)C)C(C)C)cccc4)cccc1
Title of publication	Engineering Thin Films of a Tetrabenzoporphyrin toward Efficient Charge-Carrier Transport: Selective Formation of a Brickwork Motif.
Authors of publication	Takahashi, Kohtaro; Shan, Bowen; Xu, Xiaomin; Yang, Shuaijun; Koganezawa, Tomoyuki; Kuzuhara, Daiki; Aratani, Naoki; Suzuki, Mitsuharu; Miao, Qian; Yamada, Hiroko
Journal of publication	ACS applied materials & interfaces
Year of publication	2017
a	8.21844 ± 0.00015 Å
b	8.23048 ± 0.00015 Å
c	18.9666 ± 0.0004 Å
α	86.5438 ± 0.0007°
β	88.8447 ± 0.0007°
γ	67.9519 ± 0.0007°
Cell volume	1186.94 ± 0.04 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 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 significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
192783 (current)	2017-03-03	cif/ Adding structures of 4514047 via cif-deposit CGI script.	4514047.cif