Crystallography Open Database

Information card for entry 4083662

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Structure parameters

Formula	C22 H16 Br O P
Calculated formula	C22 H16 Br O P
SMILES	Brc1c(P(=O)(c2ccccc2)c2ccccc2)cc2cccccc12
Title of publication	Characterization of Azulenylphosphine Derivatives. Unexpected Debromination and Its Synthetic Utility in the Preparation of 2-Substituted Azulene
Authors of publication	Mustafizur Rahman, A. F. M.; Murafuji, Toshihiro; Shibasaki, Toshihisa; Suetake, Kouichi; Kurotobi, Kei; Sugihara, Yoshikazu; Azuma, Nagao; Mikata, Yuji
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	12
Pages of publication	2971
a	9.984 ± 0.005 Å
b	9.519 ± 0.005 Å
c	18.881 ± 0.01 Å
α	90°
β	95.74 ± 0.002°
γ	90°
Cell volume	1785.4 ± 1.6 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	0.955
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4083662.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4083662.cif
117704	2014-06-15	cif/ Adding structures of 4083661, 4083662 via cif-deposit CGI script.	4083662.cif