Crystallography Open Database

Information card for entry 7117444

Preview

Coordinates	7117444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H37 Cl N2 O5 Si
Calculated formula	C39 H37 Cl N2 O5 Si
SMILES	[Cl-].[Si]1(c2cc(N(C)C)ccc2C(=c2ccc(=[N+](C)C)cc12)c1ccc(cc1)c1c2ccccc2cc2ccccc12)(C)C.O.O.O.O.O
Title of publication	The unprecedented J-aggregate formation of rhodamine moieties induced by 9-phenylanthracenyl substitution.
Authors of publication	Kim, Sooyeon; Fujitsuka, Mamoru; Tohnai, Norimitsu; Tachikawa, Takashi; Hisaki, Ichiro; Miyata, Mikiji; Majima, Tetsuro
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	58
Pages of publication	11580 - 11583
a	9.8459 ± 0.0005 Å
b	10.5371 ± 0.001 Å
c	19.8151 ± 0.0017 Å
α	94.748 ± 0.005°
β	98.528 ± 0.005°
γ	110.714 ± 0.005°
Cell volume	1881.2 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1156
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.3126
Weighted residual factors for all reflections included in the refinement	0.3422
Goodness-of-fit parameter for all reflections included in the refinement	1.446
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
141477 (current)	2015-07-09	cif/ Adding structures of 7117444 via cif-deposit CGI script.	7117444.cif